XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:13 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9a/analyzed_input/analyzed_14.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2089.26 COOR>REMARK E-NOE_restraints: 28.3211 COOR>REMARK E-CDIH_restraints: 3.67459 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.086561E-02 COOR>REMARK RMS-CDIH_restraints: 0.647188 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:41 created by user: COOR>ATOM 1 HA MET 1 2.513 -0.977 -1.380 1.00 0.00 COOR>ATOM 2 CB MET 1 1.126 0.295 -2.410 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.241000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.434000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.003000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.172000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.009000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.767000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1731(MAXA= 36000) NBOND= 1737(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2379(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1872(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 169(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2520(MAXA= 36000) NBOND= 2263(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1899(MAXA= 36000) NBOND= 1849(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2547(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 394(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1899(MAXA= 36000) NBOND= 1849(MAXB= 36000) NTHETA= 3138(MAXT= 36000) NGRP= 178(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2547(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 3354(MAXT= 36000) NGRP= 394(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2031(MAXA= 36000) NBOND= 1937(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 222(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2679(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2208(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2856(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2508(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3156(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 597(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3282(MAXA= 36000) NBOND= 2771(MAXB= 36000) NTHETA= 3599(MAXT= 36000) NGRP= 639(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2796(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3444(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2982(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3630(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 755(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3036(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3684(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3036(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3684(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 773(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3858(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3873(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 3796(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3444(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4092(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3576(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 737(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4224(MAXA= 36000) NBOND= 3399(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 953(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3819(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3969(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4023(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5028(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5415(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4800(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 1145(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4215(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 1361(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4860 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 3 atoms have been selected out of 4860 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 1 atoms have been selected out of 4860 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4860 SELRPN: 2 atoms have been selected out of 4860 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4860 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 SELRPN: 3183 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4860 SELRPN: 1677 atoms have been selected out of 4860 SELRPN: 1677 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9549 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 472064 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8564.272 grad(E)=17.919 E(BOND)=290.513 E(ANGL)=324.279 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1094.414 E(ELEC)=-11036.937 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8652.246 grad(E)=16.938 E(BOND)=295.499 E(ANGL)=331.304 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1085.909 E(ELEC)=-11128.418 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8773.031 grad(E)=16.649 E(BOND)=378.629 E(ANGL)=444.959 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1060.146 E(ELEC)=-11420.225 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8931.547 grad(E)=15.882 E(BOND)=499.362 E(ANGL)=371.893 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1040.326 E(ELEC)=-11606.586 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8994.775 grad(E)=16.116 E(BOND)=709.331 E(ANGL)=331.354 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1020.017 E(ELEC)=-11818.936 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9211.682 grad(E)=15.852 E(BOND)=748.624 E(ANGL)=333.734 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1025.212 E(ELEC)=-12082.711 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9351.917 grad(E)=17.039 E(BOND)=1040.212 E(ANGL)=352.548 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1048.605 E(ELEC)=-12556.742 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9695.221 grad(E)=18.877 E(BOND)=889.744 E(ANGL)=413.443 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1103.449 E(ELEC)=-12865.317 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9695.937 grad(E)=18.601 E(BOND)=890.482 E(ANGL)=402.639 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1099.767 E(ELEC)=-12852.285 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10044.774 grad(E)=17.363 E(BOND)=867.643 E(ANGL)=399.168 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1150.175 E(ELEC)=-13225.220 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10047.840 grad(E)=17.040 E(BOND)=859.445 E(ANGL)=380.646 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1143.703 E(ELEC)=-13195.095 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10181.354 grad(E)=16.221 E(BOND)=636.679 E(ANGL)=363.444 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1131.639 E(ELEC)=-13076.576 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10185.908 grad(E)=15.872 E(BOND)=661.632 E(ANGL)=350.681 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1133.219 E(ELEC)=-13094.900 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10249.774 grad(E)=15.552 E(BOND)=578.188 E(ANGL)=335.348 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1129.183 E(ELEC)=-13055.952 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10266.060 grad(E)=15.775 E(BOND)=528.640 E(ANGL)=339.527 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1126.308 E(ELEC)=-13023.996 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10317.093 grad(E)=16.027 E(BOND)=469.370 E(ANGL)=415.279 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1110.098 E(ELEC)=-13075.299 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10320.077 grad(E)=15.762 E(BOND)=478.402 E(ANGL)=390.687 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1112.896 E(ELEC)=-13065.521 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10405.372 grad(E)=15.651 E(BOND)=439.903 E(ANGL)=384.512 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1103.744 E(ELEC)=-13096.990 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10487.511 grad(E)=16.300 E(BOND)=442.855 E(ANGL)=382.143 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1093.196 E(ELEC)=-13169.164 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10678.990 grad(E)=16.425 E(BOND)=572.452 E(ANGL)=362.489 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1062.183 E(ELEC)=-13439.573 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472252 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10682.814 grad(E)=16.692 E(BOND)=607.589 E(ANGL)=370.564 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1059.743 E(ELEC)=-13484.169 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10699.720 grad(E)=17.396 E(BOND)=922.968 E(ANGL)=409.447 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1023.757 E(ELEC)=-13819.351 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10785.310 grad(E)=15.592 E(BOND)=734.040 E(ANGL)=338.851 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1037.914 E(ELEC)=-13659.575 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10820.467 grad(E)=15.469 E(BOND)=684.548 E(ANGL)=337.688 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1034.923 E(ELEC)=-13641.085 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10850.166 grad(E)=15.671 E(BOND)=618.283 E(ANGL)=341.789 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1029.327 E(ELEC)=-13603.026 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10892.380 grad(E)=16.350 E(BOND)=573.050 E(ANGL)=395.803 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1037.678 E(ELEC)=-13662.371 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10899.076 grad(E)=15.847 E(BOND)=581.380 E(ANGL)=367.717 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1034.897 E(ELEC)=-13646.530 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10968.975 grad(E)=15.805 E(BOND)=555.190 E(ANGL)=375.553 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1050.676 E(ELEC)=-13713.853 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10984.545 grad(E)=16.154 E(BOND)=559.631 E(ANGL)=393.443 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1067.741 E(ELEC)=-13768.819 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11034.248 grad(E)=16.116 E(BOND)=530.626 E(ANGL)=356.303 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1082.999 E(ELEC)=-13767.636 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11044.077 grad(E)=15.612 E(BOND)=535.524 E(ANGL)=346.776 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1078.091 E(ELEC)=-13767.927 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11086.095 grad(E)=15.477 E(BOND)=546.809 E(ANGL)=343.296 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1083.389 E(ELEC)=-13823.049 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11143.454 grad(E)=15.973 E(BOND)=645.798 E(ANGL)=365.109 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1109.644 E(ELEC)=-14027.464 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11146.182 grad(E)=15.739 E(BOND)=622.044 E(ANGL)=355.899 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1104.316 E(ELEC)=-13991.901 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472692 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-11194.637 grad(E)=16.453 E(BOND)=743.666 E(ANGL)=378.002 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1143.828 E(ELEC)=-14223.594 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-11208.949 grad(E)=15.799 E(BOND)=690.562 E(ANGL)=355.791 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1128.419 E(ELEC)=-14147.181 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11293.177 grad(E)=15.519 E(BOND)=644.115 E(ANGL)=342.188 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1161.050 E(ELEC)=-14203.990 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-11304.505 grad(E)=15.744 E(BOND)=636.711 E(ANGL)=348.170 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1181.833 E(ELEC)=-14234.679 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-11167.030 grad(E)=18.512 E(BOND)=764.913 E(ANGL)=495.010 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1273.097 E(ELEC)=-14463.509 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11327.205 grad(E)=15.655 E(BOND)=652.895 E(ANGL)=353.872 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1205.090 E(ELEC)=-14302.521 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (refx=x) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 472762 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11327.205 grad(E)=15.655 E(BOND)=652.895 E(ANGL)=353.872 | | E(DIHE)=724.368 E(IMPR)=7.096 E(VDW )=1205.090 E(ELEC)=-14302.521 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11328.957 grad(E)=15.284 E(BOND)=640.943 E(ANGL)=352.072 | | E(DIHE)=724.319 E(IMPR)=20.880 E(VDW )=1203.206 E(ELEC)=-14302.280 | | E(HARM)=0.001 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=28.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11452.834 grad(E)=12.418 E(BOND)=546.670 E(ANGL)=337.038 | | E(DIHE)=723.871 E(IMPR)=22.027 E(VDW )=1186.530 E(ELEC)=-14300.113 | | E(HARM)=0.055 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=27.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11681.992 grad(E)=7.261 E(BOND)=410.482 E(ANGL)=297.111 | | E(DIHE)=722.015 E(IMPR)=27.859 E(VDW )=1122.433 E(ELEC)=-14291.169 | | E(HARM)=1.229 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=25.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11812.753 grad(E)=5.356 E(BOND)=356.494 E(ANGL)=277.468 | | E(DIHE)=720.950 E(IMPR)=27.750 E(VDW )=1071.921 E(ELEC)=-14294.061 | | E(HARM)=1.833 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=23.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11904.667 grad(E)=7.538 E(BOND)=366.163 E(ANGL)=260.465 | | E(DIHE)=719.078 E(IMPR)=30.765 E(VDW )=993.516 E(ELEC)=-14299.074 | | E(HARM)=4.198 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12096.976 grad(E)=6.911 E(BOND)=325.844 E(ANGL)=214.460 | | E(DIHE)=715.869 E(IMPR)=92.848 E(VDW )=875.552 E(ELEC)=-14348.929 | | E(HARM)=11.919 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=11.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12096.984 grad(E)=6.973 E(BOND)=326.655 E(ANGL)=214.578 | | E(DIHE)=715.842 E(IMPR)=93.163 E(VDW )=874.673 E(ELEC)=-14349.369 | | E(HARM)=12.017 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=11.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12245.809 grad(E)=7.052 E(BOND)=315.146 E(ANGL)=226.471 | | E(DIHE)=711.098 E(IMPR)=100.354 E(VDW )=781.119 E(ELEC)=-14417.910 | | E(HARM)=25.160 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12251.604 grad(E)=5.961 E(BOND)=294.618 E(ANGL)=220.246 | | E(DIHE)=711.819 E(IMPR)=98.905 E(VDW )=794.286 E(ELEC)=-14406.942 | | E(HARM)=22.568 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12360.151 grad(E)=5.688 E(BOND)=304.701 E(ANGL)=207.814 | | E(DIHE)=709.358 E(IMPR)=92.998 E(VDW )=754.893 E(ELEC)=-14469.631 | | E(HARM)=30.299 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12361.479 grad(E)=6.166 E(BOND)=315.014 E(ANGL)=208.191 | | E(DIHE)=709.073 E(IMPR)=92.579 E(VDW )=750.441 E(ELEC)=-14477.335 | | E(HARM)=31.434 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12465.506 grad(E)=5.506 E(BOND)=333.331 E(ANGL)=202.540 | | E(DIHE)=706.999 E(IMPR)=91.537 E(VDW )=715.425 E(ELEC)=-14563.940 | | E(HARM)=41.800 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12465.856 grad(E)=5.190 E(BOND)=327.334 E(ANGL)=202.208 | | E(DIHE)=707.106 E(IMPR)=91.483 E(VDW )=717.202 E(ELEC)=-14559.208 | | E(HARM)=41.159 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12560.225 grad(E)=3.419 E(BOND)=342.679 E(ANGL)=202.519 | | E(DIHE)=705.485 E(IMPR)=89.337 E(VDW )=689.930 E(ELEC)=-14649.299 | | E(HARM)=53.118 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=4.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12566.841 grad(E)=4.280 E(BOND)=367.409 E(ANGL)=206.567 | | E(DIHE)=704.978 E(IMPR)=89.423 E(VDW )=681.432 E(ELEC)=-14680.537 | | E(HARM)=57.898 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12645.327 grad(E)=3.479 E(BOND)=358.369 E(ANGL)=202.745 | | E(DIHE)=703.232 E(IMPR)=94.331 E(VDW )=658.553 E(ELEC)=-14739.705 | | E(HARM)=71.737 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12647.495 grad(E)=4.052 E(BOND)=366.328 E(ANGL)=204.265 | | E(DIHE)=702.910 E(IMPR)=95.580 E(VDW )=654.475 E(ELEC)=-14751.259 | | E(HARM)=74.772 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12717.170 grad(E)=4.304 E(BOND)=347.479 E(ANGL)=199.947 | | E(DIHE)=701.486 E(IMPR)=96.447 E(VDW )=631.940 E(ELEC)=-14789.877 | | E(HARM)=89.937 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12717.230 grad(E)=4.183 E(BOND)=346.437 E(ANGL)=199.763 | | E(DIHE)=701.524 E(IMPR)=96.396 E(VDW )=632.529 E(ELEC)=-14788.786 | | E(HARM)=89.463 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12780.764 grad(E)=3.779 E(BOND)=299.963 E(ANGL)=196.183 | | E(DIHE)=701.229 E(IMPR)=95.954 E(VDW )=623.545 E(ELEC)=-14804.581 | | E(HARM)=100.078 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12781.265 grad(E)=3.463 E(BOND)=299.561 E(ANGL)=195.369 | | E(DIHE)=701.244 E(IMPR)=95.937 E(VDW )=624.162 E(ELEC)=-14803.304 | | E(HARM)=99.106 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12837.050 grad(E)=2.967 E(BOND)=275.731 E(ANGL)=188.798 | | E(DIHE)=700.641 E(IMPR)=93.641 E(VDW )=620.025 E(ELEC)=-14830.978 | | E(HARM)=107.908 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=5.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12839.680 grad(E)=3.668 E(BOND)=278.959 E(ANGL)=189.031 | | E(DIHE)=700.486 E(IMPR)=93.118 E(VDW )=619.161 E(ELEC)=-14838.422 | | E(HARM)=110.540 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12897.953 grad(E)=3.637 E(BOND)=287.140 E(ANGL)=179.354 | | E(DIHE)=700.156 E(IMPR)=90.695 E(VDW )=621.181 E(ELEC)=-14908.492 | | E(HARM)=123.299 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=7.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12897.954 grad(E)=3.626 E(BOND)=286.983 E(ANGL)=179.347 | | E(DIHE)=700.157 E(IMPR)=90.700 E(VDW )=621.171 E(ELEC)=-14908.274 | | E(HARM)=123.255 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12960.501 grad(E)=3.144 E(BOND)=300.266 E(ANGL)=165.883 | | E(DIHE)=699.898 E(IMPR)=87.711 E(VDW )=626.390 E(ELEC)=-14984.679 | | E(HARM)=133.964 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=8.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12961.550 grad(E)=3.540 E(BOND)=307.939 E(ANGL)=165.576 | | E(DIHE)=699.871 E(IMPR)=87.422 E(VDW )=627.394 E(ELEC)=-14995.953 | | E(HARM)=135.772 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-12990.207 grad(E)=5.033 E(BOND)=366.069 E(ANGL)=167.353 | | E(DIHE)=698.703 E(IMPR)=81.668 E(VDW )=627.589 E(ELEC)=-15093.378 | | E(HARM)=151.184 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=9.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-13001.946 grad(E)=3.050 E(BOND)=328.819 E(ANGL)=163.000 | | E(DIHE)=699.099 E(IMPR)=83.464 E(VDW )=627.121 E(ELEC)=-15059.210 | | E(HARM)=145.369 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=8.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-13042.046 grad(E)=2.362 E(BOND)=334.384 E(ANGL)=162.015 | | E(DIHE)=698.641 E(IMPR)=82.832 E(VDW )=627.966 E(ELEC)=-15111.981 | | E(HARM)=154.626 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=8.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13046.149 grad(E)=3.132 E(BOND)=347.418 E(ANGL)=163.627 | | E(DIHE)=698.453 E(IMPR)=82.681 E(VDW )=628.587 E(ELEC)=-15135.228 | | E(HARM)=159.006 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=8.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13093.295 grad(E)=3.138 E(BOND)=344.607 E(ANGL)=169.598 | | E(DIHE)=697.497 E(IMPR)=80.612 E(VDW )=629.360 E(ELEC)=-15198.886 | | E(HARM)=174.745 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13093.542 grad(E)=3.376 E(BOND)=346.887 E(ANGL)=170.723 | | E(DIHE)=697.430 E(IMPR)=80.494 E(VDW )=629.503 E(ELEC)=-15203.867 | | E(HARM)=176.069 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13138.574 grad(E)=3.193 E(BOND)=325.978 E(ANGL)=187.164 | | E(DIHE)=695.349 E(IMPR)=80.561 E(VDW )=629.380 E(ELEC)=-15259.930 | | E(HARM)=193.298 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13138.698 grad(E)=3.040 E(BOND)=325.338 E(ANGL)=185.861 | | E(DIHE)=695.447 E(IMPR)=80.532 E(VDW )=629.313 E(ELEC)=-15257.135 | | E(HARM)=192.370 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13173.253 grad(E)=2.981 E(BOND)=305.043 E(ANGL)=197.239 | | E(DIHE)=694.419 E(IMPR)=79.576 E(VDW )=632.588 E(ELEC)=-15296.612 | | E(HARM)=205.436 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13173.449 grad(E)=2.769 E(BOND)=304.404 E(ANGL)=196.059 | | E(DIHE)=694.487 E(IMPR)=79.627 E(VDW )=632.305 E(ELEC)=-15293.844 | | E(HARM)=204.461 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=7.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13208.973 grad(E)=2.462 E(BOND)=293.944 E(ANGL)=199.210 | | E(DIHE)=693.810 E(IMPR)=78.805 E(VDW )=635.686 E(ELEC)=-15334.880 | | E(HARM)=215.709 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13210.334 grad(E)=2.977 E(BOND)=296.922 E(ANGL)=201.078 | | E(DIHE)=693.660 E(IMPR)=78.671 E(VDW )=636.635 E(ELEC)=-15344.650 | | E(HARM)=218.559 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13428.893 grad(E)=3.067 E(BOND)=296.922 E(ANGL)=201.078 | | E(DIHE)=693.660 E(IMPR)=78.671 E(VDW )=636.635 E(ELEC)=-15344.650 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13437.692 grad(E)=2.389 E(BOND)=293.046 E(ANGL)=199.570 | | E(DIHE)=693.551 E(IMPR)=78.825 E(VDW )=636.354 E(ELEC)=-15347.711 | | E(HARM)=0.005 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13449.704 grad(E)=2.186 E(BOND)=294.944 E(ANGL)=196.278 | | E(DIHE)=693.212 E(IMPR)=79.320 E(VDW )=635.513 E(ELEC)=-15357.399 | | E(HARM)=0.088 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13465.761 grad(E)=1.599 E(BOND)=300.457 E(ANGL)=190.425 | | E(DIHE)=693.054 E(IMPR)=79.746 E(VDW )=634.557 E(ELEC)=-15372.389 | | E(HARM)=0.206 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13471.673 grad(E)=2.331 E(BOND)=315.563 E(ANGL)=185.871 | | E(DIHE)=692.897 E(IMPR)=80.272 E(VDW )=633.656 E(ELEC)=-15388.575 | | E(HARM)=0.455 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13497.418 grad(E)=2.271 E(BOND)=335.154 E(ANGL)=176.434 | | E(DIHE)=693.138 E(IMPR)=82.216 E(VDW )=631.869 E(ELEC)=-15425.599 | | E(HARM)=1.348 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=7.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13498.186 grad(E)=2.692 E(BOND)=342.346 E(ANGL)=175.551 | | E(DIHE)=693.194 E(IMPR)=82.673 E(VDW )=631.588 E(ELEC)=-15433.202 | | E(HARM)=1.615 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13529.624 grad(E)=2.182 E(BOND)=352.605 E(ANGL)=179.332 | | E(DIHE)=692.287 E(IMPR)=85.607 E(VDW )=626.586 E(ELEC)=-15477.757 | | E(HARM)=3.856 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=6.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13530.729 grad(E)=2.607 E(BOND)=358.894 E(ANGL)=181.771 | | E(DIHE)=692.089 E(IMPR)=86.381 E(VDW )=625.636 E(ELEC)=-15487.916 | | E(HARM)=4.543 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=6.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13559.727 grad(E)=2.639 E(BOND)=345.836 E(ANGL)=196.231 | | E(DIHE)=690.584 E(IMPR)=90.311 E(VDW )=621.647 E(ELEC)=-15521.073 | | E(HARM)=9.038 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=6.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13559.782 grad(E)=2.528 E(BOND)=345.464 E(ANGL)=195.402 | | E(DIHE)=690.646 E(IMPR)=90.129 E(VDW )=621.777 E(ELEC)=-15519.696 | | E(HARM)=8.813 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=6.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13583.543 grad(E)=2.781 E(BOND)=317.823 E(ANGL)=209.531 | | E(DIHE)=690.002 E(IMPR)=94.090 E(VDW )=623.054 E(ELEC)=-15539.918 | | E(HARM)=14.389 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13583.966 grad(E)=2.437 E(BOND)=318.565 E(ANGL)=207.382 | | E(DIHE)=690.077 E(IMPR)=93.599 E(VDW )=622.838 E(ELEC)=-15537.545 | | E(HARM)=13.645 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13610.988 grad(E)=2.002 E(BOND)=297.938 E(ANGL)=219.368 | | E(DIHE)=689.190 E(IMPR)=96.081 E(VDW )=623.095 E(ELEC)=-15563.272 | | E(HARM)=19.471 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13612.156 grad(E)=2.439 E(BOND)=296.970 E(ANGL)=223.390 | | E(DIHE)=688.966 E(IMPR)=96.757 E(VDW )=623.314 E(ELEC)=-15569.875 | | E(HARM)=21.184 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13644.487 grad(E)=2.581 E(BOND)=291.374 E(ANGL)=235.155 | | E(DIHE)=687.479 E(IMPR)=98.753 E(VDW )=625.838 E(ELEC)=-15620.749 | | E(HARM)=30.857 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13645.184 grad(E)=2.996 E(BOND)=293.816 E(ANGL)=238.124 | | E(DIHE)=687.230 E(IMPR)=99.135 E(VDW )=626.399 E(ELEC)=-15629.445 | | E(HARM)=32.748 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13686.580 grad(E)=2.429 E(BOND)=303.678 E(ANGL)=243.857 | | E(DIHE)=686.483 E(IMPR)=100.345 E(VDW )=633.054 E(ELEC)=-15708.063 | | E(HARM)=47.183 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13689.406 grad(E)=3.091 E(BOND)=314.763 E(ANGL)=248.033 | | E(DIHE)=686.231 E(IMPR)=100.871 E(VDW )=635.679 E(ELEC)=-15734.927 | | E(HARM)=52.860 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13732.954 grad(E)=3.171 E(BOND)=347.833 E(ANGL)=258.107 | | E(DIHE)=684.661 E(IMPR)=102.839 E(VDW )=646.718 E(ELEC)=-15858.526 | | E(HARM)=78.709 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13732.984 grad(E)=3.091 E(BOND)=346.126 E(ANGL)=257.674 | | E(DIHE)=684.701 E(IMPR)=102.779 E(VDW )=646.399 E(ELEC)=-15855.335 | | E(HARM)=77.967 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13775.037 grad(E)=3.319 E(BOND)=374.726 E(ANGL)=254.225 | | E(DIHE)=683.455 E(IMPR)=102.397 E(VDW )=660.001 E(ELEC)=-15962.448 | | E(HARM)=106.343 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13775.071 grad(E)=3.229 E(BOND)=373.042 E(ANGL)=254.145 | | E(DIHE)=683.490 E(IMPR)=102.397 E(VDW )=659.592 E(ELEC)=-15959.477 | | E(HARM)=105.486 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13819.661 grad(E)=2.943 E(BOND)=378.301 E(ANGL)=244.309 | | E(DIHE)=682.488 E(IMPR)=101.721 E(VDW )=675.535 E(ELEC)=-16043.837 | | E(HARM)=135.252 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13819.854 grad(E)=3.139 E(BOND)=380.826 E(ANGL)=244.102 | | E(DIHE)=682.414 E(IMPR)=101.710 E(VDW )=676.746 E(ELEC)=-16049.818 | | E(HARM)=137.538 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13862.253 grad(E)=2.931 E(BOND)=359.013 E(ANGL)=239.443 | | E(DIHE)=680.605 E(IMPR)=100.349 E(VDW )=691.147 E(ELEC)=-16111.582 | | E(HARM)=170.669 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=7.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13862.254 grad(E)=2.944 E(BOND)=359.046 E(ANGL)=239.461 | | E(DIHE)=680.597 E(IMPR)=100.345 E(VDW )=691.217 E(ELEC)=-16111.859 | | E(HARM)=170.828 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=7.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13892.673 grad(E)=2.869 E(BOND)=326.881 E(ANGL)=239.590 | | E(DIHE)=679.021 E(IMPR)=98.696 E(VDW )=703.486 E(ELEC)=-16150.645 | | E(HARM)=201.489 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=7.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13893.667 grad(E)=2.397 E(BOND)=327.701 E(ANGL)=238.557 | | E(DIHE)=679.252 E(IMPR)=98.871 E(VDW )=701.482 E(ELEC)=-16144.758 | | E(HARM)=196.601 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13912.009 grad(E)=2.197 E(BOND)=314.762 E(ANGL)=239.254 | | E(DIHE)=678.539 E(IMPR)=97.379 E(VDW )=707.685 E(ELEC)=-16171.373 | | E(HARM)=212.791 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13912.228 grad(E)=1.975 E(BOND)=314.478 E(ANGL)=238.869 | | E(DIHE)=678.607 E(IMPR)=97.507 E(VDW )=707.039 E(ELEC)=-16168.763 | | E(HARM)=211.149 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=8.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13927.904 grad(E)=1.704 E(BOND)=313.417 E(ANGL)=235.849 | | E(DIHE)=678.011 E(IMPR)=95.797 E(VDW )=710.131 E(ELEC)=-16189.339 | | E(HARM)=219.253 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=8.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-13929.078 grad(E)=2.172 E(BOND)=316.311 E(ANGL)=235.540 | | E(DIHE)=677.806 E(IMPR)=95.239 E(VDW )=711.324 E(ELEC)=-16196.702 | | E(HARM)=222.268 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13949.878 grad(E)=1.644 E(BOND)=322.082 E(ANGL)=231.690 | | E(DIHE)=676.857 E(IMPR)=92.880 E(VDW )=716.129 E(ELEC)=-16230.498 | | E(HARM)=231.550 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=8.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13951.086 grad(E)=2.020 E(BOND)=327.076 E(ANGL)=231.905 | | E(DIHE)=676.586 E(IMPR)=92.277 E(VDW )=717.761 E(ELEC)=-16240.871 | | E(HARM)=234.573 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13962.645 grad(E)=2.492 E(BOND)=345.586 E(ANGL)=236.568 | | E(DIHE)=675.604 E(IMPR)=90.446 E(VDW )=724.681 E(ELEC)=-16288.426 | | E(HARM)=243.783 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13964.823 grad(E)=1.710 E(BOND)=336.357 E(ANGL)=234.172 | | E(DIHE)=675.869 E(IMPR)=90.878 E(VDW )=722.587 E(ELEC)=-16274.883 | | E(HARM)=241.037 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13976.918 grad(E)=1.469 E(BOND)=340.829 E(ANGL)=234.264 | | E(DIHE)=675.229 E(IMPR)=90.547 E(VDW )=724.154 E(ELEC)=-16294.534 | | E(HARM)=244.278 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=7.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13977.583 grad(E)=1.823 E(BOND)=344.387 E(ANGL)=234.704 | | E(DIHE)=675.049 E(IMPR)=90.483 E(VDW )=724.685 E(ELEC)=-16300.367 | | E(HARM)=245.305 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13993.394 grad(E)=1.618 E(BOND)=345.671 E(ANGL)=234.545 | | E(DIHE)=673.988 E(IMPR)=90.659 E(VDW )=725.372 E(ELEC)=-16319.782 | | E(HARM)=248.340 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.47975 -0.86455 -25.31309 velocity [A/ps] : 0.00866 -0.01769 -0.00933 ang. mom. [amu A/ps] : 15976.31204 21040.50211 -4671.48764 kin. ener. [Kcal/mol] : 0.13795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.47975 -0.86455 -25.31309 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12803.818 E(kin)=1437.916 temperature=99.258 | | Etotal =-14241.734 grad(E)=1.732 E(BOND)=345.671 E(ANGL)=234.545 | | E(DIHE)=673.988 E(IMPR)=90.659 E(VDW )=725.372 E(ELEC)=-16319.782 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11464.046 E(kin)=1275.581 temperature=88.052 | | Etotal =-12739.627 grad(E)=16.359 E(BOND)=778.314 E(ANGL)=570.670 | | E(DIHE)=669.711 E(IMPR)=119.444 E(VDW )=706.190 E(ELEC)=-16070.888 | | E(HARM)=470.122 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=14.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11969.586 E(kin)=1232.762 temperature=85.097 | | Etotal =-13202.348 grad(E)=13.459 E(BOND)=617.278 E(ANGL)=462.048 | | E(DIHE)=673.026 E(IMPR)=106.271 E(VDW )=744.752 E(ELEC)=-16177.170 | | E(HARM)=359.936 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=9.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=422.930 E(kin)=146.575 temperature=10.118 | | Etotal =346.041 grad(E)=2.370 E(BOND)=76.956 E(ANGL)=74.238 | | E(DIHE)=1.960 E(IMPR)=6.157 E(VDW )=28.217 E(ELEC)=96.915 | | E(HARM)=160.833 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11629.798 E(kin)=1443.862 temperature=99.669 | | Etotal =-13073.660 grad(E)=15.611 E(BOND)=616.590 E(ANGL)=555.183 | | E(DIHE)=674.020 E(IMPR)=127.007 E(VDW )=819.468 E(ELEC)=-16301.721 | | E(HARM)=426.063 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11513.464 E(kin)=1482.283 temperature=102.321 | | Etotal =-12995.747 grad(E)=14.724 E(BOND)=656.927 E(ANGL)=521.114 | | E(DIHE)=671.273 E(IMPR)=126.767 E(VDW )=742.332 E(ELEC)=-16208.284 | | E(HARM)=481.452 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=10.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.400 E(kin)=102.441 temperature=7.071 | | Etotal =120.045 grad(E)=1.551 E(BOND)=72.549 E(ANGL)=53.994 | | E(DIHE)=1.683 E(IMPR)=2.706 E(VDW )=33.427 E(ELEC)=79.007 | | E(HARM)=33.615 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11741.525 E(kin)=1357.523 temperature=93.709 | | Etotal =-13099.047 grad(E)=14.092 E(BOND)=637.102 E(ANGL)=491.581 | | E(DIHE)=672.149 E(IMPR)=116.519 E(VDW )=743.542 E(ELEC)=-16192.727 | | E(HARM)=420.694 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=9.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=378.512 E(kin)=177.635 temperature=12.262 | | Etotal =278.835 grad(E)=2.100 E(BOND)=77.368 E(ANGL)=71.313 | | E(DIHE)=2.026 E(IMPR)=11.298 E(VDW )=30.955 E(ELEC)=89.774 | | E(HARM)=131.111 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11594.995 E(kin)=1510.659 temperature=104.280 | | Etotal =-13105.654 grad(E)=13.609 E(BOND)=629.818 E(ANGL)=463.674 | | E(DIHE)=684.139 E(IMPR)=112.416 E(VDW )=696.570 E(ELEC)=-16148.242 | | E(HARM)=446.285 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11608.280 E(kin)=1444.808 temperature=99.734 | | Etotal =-13053.087 grad(E)=14.401 E(BOND)=640.800 E(ANGL)=488.597 | | E(DIHE)=679.903 E(IMPR)=115.003 E(VDW )=756.888 E(ELEC)=-16179.144 | | E(HARM)=433.604 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=8.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.133 E(kin)=82.820 temperature=5.717 | | Etotal =79.590 grad(E)=1.266 E(BOND)=56.606 E(ANGL)=37.888 | | E(DIHE)=4.484 E(IMPR)=3.839 E(VDW )=43.150 E(ELEC)=51.094 | | E(HARM)=8.349 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11697.110 E(kin)=1386.618 temperature=95.717 | | Etotal =-13083.727 grad(E)=14.195 E(BOND)=638.335 E(ANGL)=490.587 | | E(DIHE)=674.734 E(IMPR)=116.014 E(VDW )=747.991 E(ELEC)=-16188.200 | | E(HARM)=424.997 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.509 E(kin)=158.163 temperature=10.918 | | Etotal =233.267 grad(E)=1.870 E(BOND)=71.145 E(ANGL)=62.216 | | E(DIHE)=4.775 E(IMPR)=9.514 E(VDW )=36.042 E(ELEC)=79.273 | | E(HARM)=107.333 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=1.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11658.537 E(kin)=1398.712 temperature=96.552 | | Etotal =-13057.248 grad(E)=14.719 E(BOND)=677.404 E(ANGL)=499.290 | | E(DIHE)=686.272 E(IMPR)=106.675 E(VDW )=765.442 E(ELEC)=-16232.325 | | E(HARM)=426.975 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=10.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11627.502 E(kin)=1458.257 temperature=100.662 | | Etotal =-13085.759 grad(E)=14.391 E(BOND)=633.173 E(ANGL)=480.488 | | E(DIHE)=686.512 E(IMPR)=110.457 E(VDW )=721.725 E(ELEC)=-16165.803 | | E(HARM)=436.353 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=9.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.747 E(kin)=60.271 temperature=4.160 | | Etotal =58.921 grad(E)=0.779 E(BOND)=48.044 E(ANGL)=25.959 | | E(DIHE)=1.832 E(IMPR)=2.296 E(VDW )=26.284 E(ELEC)=29.482 | | E(HARM)=8.480 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=0.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11679.708 E(kin)=1404.527 temperature=96.953 | | Etotal =-13084.235 grad(E)=14.244 E(BOND)=637.044 E(ANGL)=488.062 | | E(DIHE)=677.679 E(IMPR)=114.625 E(VDW )=741.424 E(ELEC)=-16182.600 | | E(HARM)=427.836 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=9.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.056 E(kin)=143.639 temperature=9.915 | | Etotal =204.154 grad(E)=1.668 E(BOND)=66.169 E(ANGL)=55.594 | | E(DIHE)=6.629 E(IMPR)=8.660 E(VDW )=35.726 E(ELEC)=70.883 | | E(HARM)=93.180 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.47986 -0.86433 -25.31234 velocity [A/ps] : 0.01429 0.03299 0.02763 ang. mom. [amu A/ps] : -93935.73519 56623.54645 23957.48381 kin. ener. [Kcal/mol] : 0.59712 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.47986 -0.86433 -25.31234 velocity [A/ps] : 0.03746 0.00864 0.01726 ang. mom. [amu A/ps] : -24768.83314 -25224.92187 72760.58682 kin. ener. [Kcal/mol] : 0.51565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.47986 -0.86433 -25.31234 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10598.190 E(kin)=2886.033 temperature=199.221 | | Etotal =-13484.224 grad(E)=14.424 E(BOND)=677.404 E(ANGL)=499.290 | | E(DIHE)=686.272 E(IMPR)=106.675 E(VDW )=765.442 E(ELEC)=-16232.325 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=10.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8653.785 E(kin)=2726.884 temperature=188.235 | | Etotal =-11380.669 grad(E)=23.899 E(BOND)=1240.582 E(ANGL)=889.573 | | E(DIHE)=676.099 E(IMPR)=136.460 E(VDW )=725.216 E(ELEC)=-15947.667 | | E(HARM)=887.504 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=9.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9428.900 E(kin)=2580.136 temperature=178.105 | | Etotal =-12009.037 grad(E)=21.424 E(BOND)=1038.992 E(ANGL)=758.507 | | E(DIHE)=683.767 E(IMPR)=121.775 E(VDW )=763.356 E(ELEC)=-16077.624 | | E(HARM)=687.825 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=11.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=622.002 E(kin)=173.139 temperature=11.952 | | Etotal =522.528 grad(E)=1.889 E(BOND)=104.054 E(ANGL)=90.415 | | E(DIHE)=2.867 E(IMPR)=8.841 E(VDW )=47.134 E(ELEC)=110.463 | | E(HARM)=299.308 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=1.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8752.277 E(kin)=2883.642 temperature=199.055 | | Etotal =-11635.919 grad(E)=23.675 E(BOND)=1124.698 E(ANGL)=888.135 | | E(DIHE)=669.277 E(IMPR)=134.151 E(VDW )=859.602 E(ELEC)=-16098.784 | | E(HARM)=766.587 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=16.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8683.454 E(kin)=2918.539 temperature=201.464 | | Etotal =-11601.993 grad(E)=22.939 E(BOND)=1136.951 E(ANGL)=853.562 | | E(DIHE)=672.440 E(IMPR)=137.435 E(VDW )=777.299 E(ELEC)=-16011.320 | | E(HARM)=812.608 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=14.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.959 E(kin)=83.489 temperature=5.763 | | Etotal =90.311 grad(E)=0.854 E(BOND)=62.566 E(ANGL)=50.081 | | E(DIHE)=3.968 E(IMPR)=2.834 E(VDW )=33.605 E(ELEC)=46.972 | | E(HARM)=26.378 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9056.177 E(kin)=2749.338 temperature=189.785 | | Etotal =-11805.515 grad(E)=22.181 E(BOND)=1087.972 E(ANGL)=806.034 | | E(DIHE)=678.103 E(IMPR)=129.605 E(VDW )=770.328 E(ELEC)=-16044.472 | | E(HARM)=750.217 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=13.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=577.137 E(kin)=217.032 temperature=14.982 | | Etotal =426.634 grad(E)=1.650 E(BOND)=98.843 E(ANGL)=87.180 | | E(DIHE)=6.638 E(IMPR)=10.218 E(VDW )=41.522 E(ELEC)=91.122 | | E(HARM)=221.434 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8730.878 E(kin)=2902.275 temperature=200.342 | | Etotal =-11633.153 grad(E)=22.575 E(BOND)=1124.138 E(ANGL)=835.110 | | E(DIHE)=674.514 E(IMPR)=139.189 E(VDW )=733.153 E(ELEC)=-15968.385 | | E(HARM)=809.977 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=14.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8760.625 E(kin)=2893.451 temperature=199.733 | | Etotal =-11654.076 grad(E)=22.735 E(BOND)=1119.552 E(ANGL)=855.446 | | E(DIHE)=672.462 E(IMPR)=132.494 E(VDW )=785.103 E(ELEC)=-16013.847 | | E(HARM)=778.298 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=12.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.532 E(kin)=76.269 temperature=5.265 | | Etotal =76.376 grad(E)=0.808 E(BOND)=51.332 E(ANGL)=39.101 | | E(DIHE)=2.571 E(IMPR)=4.451 E(VDW )=49.076 E(ELEC)=45.768 | | E(HARM)=22.160 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8957.660 E(kin)=2797.376 temperature=193.101 | | Etotal =-11755.035 grad(E)=22.366 E(BOND)=1098.498 E(ANGL)=822.505 | | E(DIHE)=676.223 E(IMPR)=130.568 E(VDW )=775.253 E(ELEC)=-16034.264 | | E(HARM)=759.577 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=13.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=491.512 E(kin)=194.823 temperature=13.449 | | Etotal =358.309 grad(E)=1.449 E(BOND)=87.254 E(ANGL)=78.225 | | E(DIHE)=6.217 E(IMPR)=8.835 E(VDW )=44.729 E(ELEC)=80.263 | | E(HARM)=181.735 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8844.326 E(kin)=2981.070 temperature=205.781 | | Etotal =-11825.396 grad(E)=21.684 E(BOND)=1042.633 E(ANGL)=771.852 | | E(DIHE)=681.107 E(IMPR)=116.941 E(VDW )=786.731 E(ELEC)=-15959.060 | | E(HARM)=720.350 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=8.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8774.345 E(kin)=2918.153 temperature=201.438 | | Etotal =-11692.498 grad(E)=22.713 E(BOND)=1116.508 E(ANGL)=827.468 | | E(DIHE)=679.523 E(IMPR)=131.736 E(VDW )=767.300 E(ELEC)=-16010.745 | | E(HARM)=780.175 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=11.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.074 E(kin)=53.244 temperature=3.675 | | Etotal =65.317 grad(E)=0.513 E(BOND)=50.577 E(ANGL)=28.440 | | E(DIHE)=2.203 E(IMPR)=5.947 E(VDW )=14.027 E(ELEC)=32.238 | | E(HARM)=33.842 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8911.831 E(kin)=2827.570 temperature=195.185 | | Etotal =-11739.401 grad(E)=22.453 E(BOND)=1103.001 E(ANGL)=823.746 | | E(DIHE)=677.048 E(IMPR)=130.860 E(VDW )=773.265 E(ELEC)=-16028.384 | | E(HARM)=764.726 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=12.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=433.334 E(kin)=178.636 temperature=12.331 | | Etotal =313.191 grad(E)=1.290 E(BOND)=80.064 E(ANGL)=69.254 | | E(DIHE)=5.678 E(IMPR)=8.224 E(VDW )=39.517 E(ELEC)=72.078 | | E(HARM)=158.546 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48076 -0.86733 -25.31059 velocity [A/ps] : -0.03816 0.00272 -0.04091 ang. mom. [amu A/ps] : 65313.12589 26391.06312 -39067.38290 kin. ener. [Kcal/mol] : 0.91086 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48076 -0.86733 -25.31059 velocity [A/ps] : -0.02304 0.02357 -0.03007 ang. mom. [amu A/ps] : 70884.77088 203039.28929 185633.60632 kin. ener. [Kcal/mol] : 0.57814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48076 -0.86733 -25.31059 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8056.316 E(kin)=4489.430 temperature=309.902 | | Etotal =-12545.746 grad(E)=21.287 E(BOND)=1042.633 E(ANGL)=771.852 | | E(DIHE)=681.107 E(IMPR)=116.941 E(VDW )=786.731 E(ELEC)=-15959.060 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=8.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5701.530 E(kin)=4207.992 temperature=290.474 | | Etotal =-9909.522 grad(E)=29.362 E(BOND)=1662.933 E(ANGL)=1223.240 | | E(DIHE)=676.627 E(IMPR)=145.741 E(VDW )=615.935 E(ELEC)=-15450.263 | | E(HARM)=1193.078 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=18.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6674.802 E(kin)=3959.620 temperature=273.329 | | Etotal =-10634.423 grad(E)=27.415 E(BOND)=1500.841 E(ANGL)=1106.125 | | E(DIHE)=679.160 E(IMPR)=135.112 E(VDW )=764.159 E(ELEC)=-15782.640 | | E(HARM)=936.151 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=20.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=789.835 E(kin)=222.305 temperature=15.346 | | Etotal =688.812 grad(E)=1.801 E(BOND)=134.694 E(ANGL)=107.848 | | E(DIHE)=2.607 E(IMPR)=8.285 E(VDW )=95.913 E(ELEC)=187.677 | | E(HARM)=406.991 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5758.607 E(kin)=4331.034 temperature=298.968 | | Etotal =-10089.641 grad(E)=29.922 E(BOND)=1632.499 E(ANGL)=1273.462 | | E(DIHE)=683.999 E(IMPR)=137.740 E(VDW )=892.442 E(ELEC)=-15817.146 | | E(HARM)=1089.899 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=14.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5699.958 E(kin)=4359.658 temperature=300.944 | | Etotal =-10059.615 grad(E)=29.152 E(BOND)=1643.700 E(ANGL)=1221.774 | | E(DIHE)=680.928 E(IMPR)=142.340 E(VDW )=757.174 E(ELEC)=-15652.418 | | E(HARM)=1126.924 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=14.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.168 E(kin)=101.650 temperature=7.017 | | Etotal =106.699 grad(E)=0.968 E(BOND)=80.825 E(ANGL)=65.068 | | E(DIHE)=2.156 E(IMPR)=3.920 E(VDW )=78.183 E(ELEC)=110.756 | | E(HARM)=20.125 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6187.380 E(kin)=4159.639 temperature=287.137 | | Etotal =-10347.019 grad(E)=28.283 E(BOND)=1572.271 E(ANGL)=1163.950 | | E(DIHE)=680.044 E(IMPR)=138.726 E(VDW )=760.667 E(ELEC)=-15717.529 | | E(HARM)=1031.537 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=17.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=741.610 E(kin)=264.355 temperature=18.248 | | Etotal =570.547 grad(E)=1.687 E(BOND)=132.059 E(ANGL)=106.189 | | E(DIHE)=2.550 E(IMPR)=7.421 E(VDW )=87.568 E(ELEC)=167.285 | | E(HARM)=303.516 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5786.180 E(kin)=4375.196 temperature=302.016 | | Etotal =-10161.376 grad(E)=28.834 E(BOND)=1660.522 E(ANGL)=1132.448 | | E(DIHE)=681.967 E(IMPR)=142.742 E(VDW )=784.424 E(ELEC)=-15681.698 | | E(HARM)=1097.398 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=17.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5775.136 E(kin)=4350.598 temperature=300.318 | | Etotal =-10125.733 grad(E)=29.015 E(BOND)=1639.628 E(ANGL)=1185.790 | | E(DIHE)=686.596 E(IMPR)=134.569 E(VDW )=810.235 E(ELEC)=-15691.666 | | E(HARM)=1088.681 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=15.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.976 E(kin)=81.680 temperature=5.638 | | Etotal =80.913 grad(E)=0.813 E(BOND)=72.989 E(ANGL)=51.018 | | E(DIHE)=3.167 E(IMPR)=3.986 E(VDW )=46.027 E(ELEC)=63.811 | | E(HARM)=14.482 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6049.965 E(kin)=4223.292 temperature=291.530 | | Etotal =-10273.257 grad(E)=28.527 E(BOND)=1594.723 E(ANGL)=1171.230 | | E(DIHE)=682.228 E(IMPR)=137.340 E(VDW )=777.189 E(ELEC)=-15708.908 | | E(HARM)=1050.585 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=16.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=635.974 E(kin)=238.571 temperature=16.468 | | Etotal =479.666 grad(E)=1.496 E(BOND)=120.044 E(ANGL)=92.147 | | E(DIHE)=4.149 E(IMPR)=6.771 E(VDW )=79.776 E(ELEC)=141.993 | | E(HARM)=249.420 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5826.450 E(kin)=4523.455 temperature=312.250 | | Etotal =-10349.905 grad(E)=28.182 E(BOND)=1553.623 E(ANGL)=1133.279 | | E(DIHE)=690.326 E(IMPR)=139.205 E(VDW )=787.119 E(ELEC)=-15720.140 | | E(HARM)=1041.232 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=15.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5785.584 E(kin)=4356.720 temperature=300.741 | | Etotal =-10142.304 grad(E)=28.993 E(BOND)=1623.360 E(ANGL)=1190.623 | | E(DIHE)=690.420 E(IMPR)=138.525 E(VDW )=742.815 E(ELEC)=-15651.730 | | E(HARM)=1099.477 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=18.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.323 E(kin)=72.515 temperature=5.006 | | Etotal =75.143 grad(E)=0.624 E(BOND)=65.661 E(ANGL)=43.810 | | E(DIHE)=2.822 E(IMPR)=5.794 E(VDW )=23.904 E(ELEC)=45.159 | | E(HARM)=19.305 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5983.870 E(kin)=4256.649 temperature=293.833 | | Etotal =-10240.519 grad(E)=28.644 E(BOND)=1601.883 E(ANGL)=1176.078 | | E(DIHE)=684.276 E(IMPR)=137.636 E(VDW )=768.596 E(ELEC)=-15694.613 | | E(HARM)=1062.808 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=17.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=562.581 E(kin)=217.577 temperature=15.019 | | Etotal =420.936 grad(E)=1.347 E(BOND)=109.724 E(ANGL)=83.178 | | E(DIHE)=5.243 E(IMPR)=6.561 E(VDW )=71.677 E(ELEC)=127.454 | | E(HARM)=217.254 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48455 -0.86662 -25.31374 velocity [A/ps] : -0.02550 -0.01556 0.01378 ang. mom. [amu A/ps] :-182400.90599-112989.51743 57869.34590 kin. ener. [Kcal/mol] : 0.31434 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48455 -0.86662 -25.31374 velocity [A/ps] : 0.04184 0.00035 0.03884 ang. mom. [amu A/ps] : 166332.92634-111355.76937 145903.17574 kin. ener. [Kcal/mol] : 0.94643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48455 -0.86662 -25.31374 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5669.017 E(kin)=5722.120 temperature=394.993 | | Etotal =-11391.137 grad(E)=27.690 E(BOND)=1553.623 E(ANGL)=1133.279 | | E(DIHE)=690.326 E(IMPR)=139.205 E(VDW )=787.119 E(ELEC)=-15720.140 | | E(HARM)=0.000 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=15.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2698.873 E(kin)=5640.758 temperature=389.377 | | Etotal =-8339.630 grad(E)=34.234 E(BOND)=2221.690 E(ANGL)=1557.042 | | E(DIHE)=675.958 E(IMPR)=172.597 E(VDW )=631.770 E(ELEC)=-15205.340 | | E(HARM)=1577.793 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3967.184 E(kin)=5306.701 temperature=366.317 | | Etotal =-9273.885 grad(E)=32.300 E(BOND)=1958.175 E(ANGL)=1438.332 | | E(DIHE)=682.051 E(IMPR)=150.459 E(VDW )=752.837 E(ELEC)=-15469.752 | | E(HARM)=1188.322 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=19.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=970.099 E(kin)=217.108 temperature=14.987 | | Etotal =853.915 grad(E)=1.548 E(BOND)=153.131 E(ANGL)=122.059 | | E(DIHE)=6.260 E(IMPR)=15.295 E(VDW )=82.408 E(ELEC)=195.102 | | E(HARM)=518.253 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2900.177 E(kin)=5812.510 temperature=401.233 | | Etotal =-8712.687 grad(E)=34.215 E(BOND)=2154.865 E(ANGL)=1603.460 | | E(DIHE)=669.369 E(IMPR)=150.422 E(VDW )=837.877 E(ELEC)=-15580.513 | | E(HARM)=1422.896 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=22.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.660 E(kin)=5833.378 temperature=402.673 | | Etotal =-8582.038 grad(E)=34.082 E(BOND)=2151.802 E(ANGL)=1580.270 | | E(DIHE)=676.253 E(IMPR)=167.272 E(VDW )=711.695 E(ELEC)=-15339.323 | | E(HARM)=1442.084 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=19.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.600 E(kin)=77.823 temperature=5.372 | | Etotal =120.821 grad(E)=0.584 E(BOND)=82.222 E(ANGL)=49.900 | | E(DIHE)=3.672 E(IMPR)=8.962 E(VDW )=60.125 E(ELEC)=109.854 | | E(HARM)=37.472 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3357.922 E(kin)=5570.039 temperature=384.495 | | Etotal =-8927.962 grad(E)=33.191 E(BOND)=2054.989 E(ANGL)=1509.301 | | E(DIHE)=679.152 E(IMPR)=158.865 E(VDW )=732.266 E(ELEC)=-15404.537 | | E(HARM)=1315.203 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=19.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=919.192 E(kin)=309.747 temperature=21.382 | | Etotal =701.104 grad(E)=1.470 E(BOND)=156.453 E(ANGL)=117.178 | | E(DIHE)=5.894 E(IMPR)=15.093 E(VDW )=75.008 E(ELEC)=171.229 | | E(HARM)=388.708 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2856.045 E(kin)=5721.626 temperature=394.959 | | Etotal =-8577.672 grad(E)=34.136 E(BOND)=2083.856 E(ANGL)=1613.714 | | E(DIHE)=675.012 E(IMPR)=164.551 E(VDW )=762.870 E(ELEC)=-15291.469 | | E(HARM)=1389.015 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=19.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2922.796 E(kin)=5784.609 temperature=399.307 | | Etotal =-8707.405 grad(E)=33.820 E(BOND)=2116.101 E(ANGL)=1547.516 | | E(DIHE)=672.551 E(IMPR)=156.841 E(VDW )=796.584 E(ELEC)=-15396.429 | | E(HARM)=1374.432 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=17.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.883 E(kin)=64.242 temperature=4.435 | | Etotal =75.842 grad(E)=0.388 E(BOND)=69.628 E(ANGL)=44.632 | | E(DIHE)=3.859 E(IMPR)=3.578 E(VDW )=37.571 E(ELEC)=78.457 | | E(HARM)=21.400 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3212.880 E(kin)=5641.563 temperature=389.433 | | Etotal =-8854.443 grad(E)=33.400 E(BOND)=2075.360 E(ANGL)=1522.039 | | E(DIHE)=676.952 E(IMPR)=158.191 E(VDW )=753.705 E(ELEC)=-15401.835 | | E(HARM)=1334.946 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=778.289 E(kin)=274.898 temperature=18.976 | | Etotal =583.460 grad(E)=1.257 E(BOND)=136.983 E(ANGL)=100.709 | | E(DIHE)=6.149 E(IMPR)=12.532 E(VDW )=71.698 E(ELEC)=147.012 | | E(HARM)=318.844 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2936.435 E(kin)=5977.656 temperature=412.633 | | Etotal =-8914.091 grad(E)=33.008 E(BOND)=1982.737 E(ANGL)=1464.934 | | E(DIHE)=690.090 E(IMPR)=155.766 E(VDW )=834.688 E(ELEC)=-15383.151 | | E(HARM)=1309.551 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=19.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.219 E(kin)=5813.633 temperature=401.310 | | Etotal =-8682.851 grad(E)=33.852 E(BOND)=2113.581 E(ANGL)=1558.500 | | E(DIHE)=683.792 E(IMPR)=155.860 E(VDW )=785.437 E(ELEC)=-15374.887 | | E(HARM)=1367.358 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=18.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.743 E(kin)=54.972 temperature=3.795 | | Etotal =68.321 grad(E)=0.399 E(BOND)=72.258 E(ANGL)=48.981 | | E(DIHE)=5.197 E(IMPR)=4.120 E(VDW )=23.303 E(ELEC)=67.612 | | E(HARM)=26.729 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3126.965 E(kin)=5684.580 temperature=392.402 | | Etotal =-8811.545 grad(E)=33.513 E(BOND)=2084.915 E(ANGL)=1531.154 | | E(DIHE)=678.662 E(IMPR)=157.608 E(VDW )=761.638 E(ELEC)=-15395.098 | | E(HARM)=1343.049 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=18.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=690.399 E(kin)=250.966 temperature=17.324 | | Etotal =511.866 grad(E)=1.124 E(BOND)=125.110 E(ANGL)=91.955 | | E(DIHE)=6.624 E(IMPR)=11.093 E(VDW )=64.653 E(ELEC)=132.244 | | E(HARM)=276.806 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48540 -0.86269 -25.30785 velocity [A/ps] : 0.02231 0.03820 0.00117 ang. mom. [amu A/ps] :-126699.99462 -20441.87874 200818.43991 kin. ener. [Kcal/mol] : 0.56860 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1910 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48540 -0.86269 -25.30785 velocity [A/ps] : -0.03590 0.00674 -0.00834 ang. mom. [amu A/ps] :-147101.91129 139856.38972-143822.27517 kin. ener. [Kcal/mol] : 0.40760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48540 -0.86269 -25.30785 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3000.940 E(kin)=7222.702 temperature=498.577 | | Etotal =-10223.641 grad(E)=32.446 E(BOND)=1982.737 E(ANGL)=1464.934 | | E(DIHE)=690.090 E(IMPR)=155.766 E(VDW )=834.688 E(ELEC)=-15383.151 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=19.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=287.676 E(kin)=7025.208 temperature=484.945 | | Etotal =-6737.532 grad(E)=38.920 E(BOND)=2707.149 E(ANGL)=1984.452 | | E(DIHE)=691.411 E(IMPR)=204.424 E(VDW )=627.723 E(ELEC)=-14930.112 | | E(HARM)=1953.779 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=16.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1165.514 E(kin)=6701.192 temperature=462.578 | | Etotal =-7866.706 grad(E)=36.722 E(BOND)=2456.096 E(ANGL)=1803.252 | | E(DIHE)=691.761 E(IMPR)=170.209 E(VDW )=743.707 E(ELEC)=-15211.604 | | E(HARM)=1448.149 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=21.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.577 E(kin)=243.033 temperature=16.776 | | Etotal =1006.923 grad(E)=1.651 E(BOND)=164.856 E(ANGL)=126.618 | | E(DIHE)=2.561 E(IMPR)=14.552 E(VDW )=84.667 E(ELEC)=187.469 | | E(HARM)=656.545 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=2.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=148.630 E(kin)=7235.271 temperature=499.445 | | Etotal =-7086.641 grad(E)=39.015 E(BOND)=2710.451 E(ANGL)=1981.083 | | E(DIHE)=687.188 E(IMPR)=175.794 E(VDW )=791.196 E(ELEC)=-15136.199 | | E(HARM)=1662.142 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=251.654 E(kin)=7272.799 temperature=502.035 | | Etotal =-7021.145 grad(E)=38.618 E(BOND)=2668.455 E(ANGL)=1949.154 | | E(DIHE)=690.787 E(IMPR)=183.972 E(VDW )=686.240 E(ELEC)=-14979.998 | | E(HARM)=1751.909 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=18.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.872 E(kin)=76.927 temperature=5.310 | | Etotal =104.047 grad(E)=0.477 E(BOND)=91.107 E(ANGL)=51.370 | | E(DIHE)=3.786 E(IMPR)=11.862 E(VDW )=54.399 E(ELEC)=80.420 | | E(HARM)=73.575 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-456.930 E(kin)=6986.995 temperature=482.307 | | Etotal =-7443.925 grad(E)=37.670 E(BOND)=2562.275 E(ANGL)=1876.203 | | E(DIHE)=691.274 E(IMPR)=177.091 E(VDW )=714.974 E(ELEC)=-15095.801 | | E(HARM)=1600.029 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=20.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1056.194 E(kin)=337.898 temperature=23.325 | | Etotal =831.326 grad(E)=1.542 E(BOND)=170.332 E(ANGL)=121.067 | | E(DIHE)=3.269 E(IMPR)=14.953 E(VDW )=76.743 E(ELEC)=184.977 | | E(HARM)=491.223 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=235.473 E(kin)=7272.855 temperature=502.039 | | Etotal =-7037.383 grad(E)=38.586 E(BOND)=2633.094 E(ANGL)=1879.437 | | E(DIHE)=678.608 E(IMPR)=175.357 E(VDW )=756.086 E(ELEC)=-14938.426 | | E(HARM)=1744.872 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=26.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=123.565 E(kin)=7229.032 temperature=499.014 | | Etotal =-7105.466 grad(E)=38.406 E(BOND)=2637.495 E(ANGL)=1936.956 | | E(DIHE)=687.118 E(IMPR)=168.297 E(VDW )=764.301 E(ELEC)=-15041.929 | | E(HARM)=1708.223 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=23.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.573 E(kin)=74.644 temperature=5.153 | | Etotal =102.243 grad(E)=0.426 E(BOND)=71.527 E(ANGL)=44.410 | | E(DIHE)=5.894 E(IMPR)=5.755 E(VDW )=21.752 E(ELEC)=82.974 | | E(HARM)=37.400 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-263.431 E(kin)=7067.674 temperature=487.876 | | Etotal =-7331.106 grad(E)=37.915 E(BOND)=2587.349 E(ANGL)=1896.454 | | E(DIHE)=689.889 E(IMPR)=174.159 E(VDW )=731.416 E(ELEC)=-15077.844 | | E(HARM)=1636.093 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=21.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=905.452 E(kin)=301.649 temperature=20.823 | | Etotal =699.769 grad(E)=1.329 E(BOND)=149.348 E(ANGL)=106.062 | | E(DIHE)=4.748 E(IMPR)=13.315 E(VDW )=68.006 E(ELEC)=160.471 | | E(HARM)=404.888 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-41.200 E(kin)=7270.378 temperature=501.868 | | Etotal =-7311.578 grad(E)=37.947 E(BOND)=2635.496 E(ANGL)=1843.356 | | E(DIHE)=687.939 E(IMPR)=170.608 E(VDW )=749.106 E(ELEC)=-15074.760 | | E(HARM)=1651.201 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=20.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=88.122 E(kin)=7288.099 temperature=503.092 | | Etotal =-7199.976 grad(E)=38.329 E(BOND)=2630.034 E(ANGL)=1917.010 | | E(DIHE)=683.062 E(IMPR)=170.738 E(VDW )=737.411 E(ELEC)=-15065.208 | | E(HARM)=1690.001 E(CDIH)=11.124 E(NCS )=0.000 E(NOE )=25.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.923 E(kin)=63.453 temperature=4.380 | | Etotal =105.741 grad(E)=0.380 E(BOND)=83.596 E(ANGL)=42.839 | | E(DIHE)=2.838 E(IMPR)=4.981 E(VDW )=31.295 E(ELEC)=63.779 | | E(HARM)=24.611 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-175.543 E(kin)=7122.780 temperature=491.680 | | Etotal =-7298.323 grad(E)=38.019 E(BOND)=2598.020 E(ANGL)=1901.593 | | E(DIHE)=688.182 E(IMPR)=173.304 E(VDW )=732.915 E(ELEC)=-15074.685 | | E(HARM)=1649.570 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=800.163 E(kin)=279.930 temperature=19.323 | | Etotal =610.964 grad(E)=1.180 E(BOND)=137.176 E(ANGL)=94.736 | | E(DIHE)=5.259 E(IMPR)=11.890 E(VDW )=60.993 E(ELEC)=142.688 | | E(HARM)=351.635 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.07255 -0.00289 -0.03782 ang. mom. [amu A/ps] :-159111.43584 149262.08317-260541.76488 kin. ener. [Kcal/mol] : 1.94644 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.05905 -0.01029 0.03348 ang. mom. [amu A/ps] : 18921.66743 18247.53443 58410.82980 kin. ener. [Kcal/mol] : 1.36889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 475971 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-389.347 E(kin)=7197.554 temperature=496.841 | | Etotal =-7586.901 grad(E)=37.507 E(BOND)=2635.496 E(ANGL)=1843.356 | | E(DIHE)=2063.817 E(IMPR)=170.608 E(VDW )=749.106 E(ELEC)=-15074.760 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=20.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-199.377 E(kin)=7271.249 temperature=501.929 | | Etotal =-7470.626 grad(E)=37.520 E(BOND)=2468.730 E(ANGL)=2184.877 | | E(DIHE)=1700.914 E(IMPR)=201.598 E(VDW )=578.439 E(ELEC)=-14642.212 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=27.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-284.316 E(kin)=7220.424 temperature=498.420 | | Etotal =-7504.740 grad(E)=37.224 E(BOND)=2510.616 E(ANGL)=2001.070 | | E(DIHE)=1855.155 E(IMPR)=186.969 E(VDW )=745.837 E(ELEC)=-14846.226 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=29.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.757 E(kin)=89.932 temperature=6.208 | | Etotal =116.953 grad(E)=0.344 E(BOND)=73.683 E(ANGL)=70.280 | | E(DIHE)=87.076 E(IMPR)=14.256 E(VDW )=113.180 E(ELEC)=183.410 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-610.345 E(kin)=7282.418 temperature=502.700 | | Etotal =-7892.764 grad(E)=36.387 E(BOND)=2340.728 E(ANGL)=2137.291 | | E(DIHE)=1620.714 E(IMPR)=221.101 E(VDW )=406.400 E(ELEC)=-14649.954 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=25.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-453.596 E(kin)=7293.704 temperature=503.479 | | Etotal =-7747.300 grad(E)=36.979 E(BOND)=2460.026 E(ANGL)=2092.073 | | E(DIHE)=1640.387 E(IMPR)=207.714 E(VDW )=434.969 E(ELEC)=-14627.642 | | E(HARM)=0.000 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.453 E(kin)=64.844 temperature=4.476 | | Etotal =113.343 grad(E)=0.357 E(BOND)=66.798 E(ANGL)=40.393 | | E(DIHE)=34.434 E(IMPR)=4.741 E(VDW )=77.230 E(ELEC)=61.758 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-368.956 E(kin)=7257.064 temperature=500.949 | | Etotal =-7626.020 grad(E)=37.101 E(BOND)=2485.321 E(ANGL)=2046.572 | | E(DIHE)=1747.771 E(IMPR)=197.341 E(VDW )=590.403 E(ELEC)=-14736.934 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=31.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.383 E(kin)=86.537 temperature=5.974 | | Etotal =167.246 grad(E)=0.371 E(BOND)=74.735 E(ANGL)=73.184 | | E(DIHE)=126.156 E(IMPR)=14.848 E(VDW )=183.158 E(ELEC)=175.132 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-762.125 E(kin)=7375.916 temperature=509.154 | | Etotal =-8138.041 grad(E)=36.126 E(BOND)=2288.968 E(ANGL)=2116.246 | | E(DIHE)=1568.296 E(IMPR)=222.400 E(VDW )=519.527 E(ELEC)=-14903.551 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=32.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-671.295 E(kin)=7264.922 temperature=501.492 | | Etotal =-7936.217 grad(E)=36.590 E(BOND)=2427.040 E(ANGL)=2082.530 | | E(DIHE)=1589.879 E(IMPR)=218.212 E(VDW )=412.993 E(ELEC)=-14720.901 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=39.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.182 E(kin)=55.758 temperature=3.849 | | Etotal =83.539 grad(E)=0.339 E(BOND)=60.298 E(ANGL)=37.665 | | E(DIHE)=15.689 E(IMPR)=9.750 E(VDW )=63.378 E(ELEC)=95.397 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=9.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-469.736 E(kin)=7259.683 temperature=501.130 | | Etotal =-7729.419 grad(E)=36.931 E(BOND)=2465.894 E(ANGL)=2058.558 | | E(DIHE)=1695.140 E(IMPR)=204.298 E(VDW )=531.266 E(ELEC)=-14731.590 | | E(HARM)=0.000 E(CDIH)=12.479 E(NCS )=0.000 E(NOE )=34.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.754 E(kin)=77.734 temperature=5.366 | | Etotal =205.807 grad(E)=0.434 E(BOND)=75.434 E(ANGL)=65.809 | | E(DIHE)=127.406 E(IMPR)=16.597 E(VDW )=175.208 E(ELEC)=153.422 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-995.740 E(kin)=7383.497 temperature=509.677 | | Etotal =-8379.237 grad(E)=35.702 E(BOND)=2283.571 E(ANGL)=2040.790 | | E(DIHE)=1551.433 E(IMPR)=222.137 E(VDW )=549.556 E(ELEC)=-15093.787 | | E(HARM)=0.000 E(CDIH)=24.340 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-893.990 E(kin)=7272.213 temperature=501.995 | | Etotal =-8166.204 grad(E)=36.342 E(BOND)=2400.927 E(ANGL)=2075.488 | | E(DIHE)=1567.212 E(IMPR)=223.626 E(VDW )=535.107 E(ELEC)=-15022.223 | | E(HARM)=0.000 E(CDIH)=18.154 E(NCS )=0.000 E(NOE )=35.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.015 E(kin)=56.433 temperature=3.896 | | Etotal =85.848 grad(E)=0.350 E(BOND)=51.759 E(ANGL)=43.183 | | E(DIHE)=7.447 E(IMPR)=5.631 E(VDW )=43.190 E(ELEC)=93.469 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-575.799 E(kin)=7262.816 temperature=501.346 | | Etotal =-7838.615 grad(E)=36.784 E(BOND)=2449.652 E(ANGL)=2062.790 | | E(DIHE)=1663.158 E(IMPR)=209.130 E(VDW )=532.226 E(ELEC)=-14804.248 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=34.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.280 E(kin)=73.195 temperature=5.053 | | Etotal =263.403 grad(E)=0.487 E(BOND)=75.689 E(ANGL)=61.384 | | E(DIHE)=123.518 E(IMPR)=16.869 E(VDW )=153.272 E(ELEC)=188.880 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=7.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1172.399 E(kin)=7290.879 temperature=503.284 | | Etotal =-8463.278 grad(E)=35.727 E(BOND)=2353.013 E(ANGL)=2029.988 | | E(DIHE)=1563.241 E(IMPR)=228.983 E(VDW )=585.889 E(ELEC)=-15272.934 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=33.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1086.629 E(kin)=7262.807 temperature=501.346 | | Etotal =-8349.436 grad(E)=36.090 E(BOND)=2370.026 E(ANGL)=2062.125 | | E(DIHE)=1562.047 E(IMPR)=221.096 E(VDW )=528.477 E(ELEC)=-15145.270 | | E(HARM)=0.000 E(CDIH)=15.313 E(NCS )=0.000 E(NOE )=36.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.783 E(kin)=46.420 temperature=3.204 | | Etotal =61.181 grad(E)=0.379 E(BOND)=43.040 E(ANGL)=38.626 | | E(DIHE)=9.255 E(IMPR)=4.542 E(VDW )=32.560 E(ELEC)=83.666 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-677.965 E(kin)=7262.814 temperature=501.346 | | Etotal =-7940.779 grad(E)=36.645 E(BOND)=2433.727 E(ANGL)=2062.657 | | E(DIHE)=1642.936 E(IMPR)=211.523 E(VDW )=531.477 E(ELEC)=-14872.452 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=35.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=300.229 E(kin)=68.680 temperature=4.741 | | Etotal =313.055 grad(E)=0.543 E(BOND)=77.253 E(ANGL)=57.558 | | E(DIHE)=117.721 E(IMPR)=15.959 E(VDW )=137.870 E(ELEC)=220.336 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1238.873 E(kin)=7237.160 temperature=499.575 | | Etotal =-8476.033 grad(E)=35.868 E(BOND)=2351.049 E(ANGL)=2061.714 | | E(DIHE)=1562.077 E(IMPR)=236.661 E(VDW )=488.154 E(ELEC)=-15226.510 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=34.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.608 E(kin)=7251.075 temperature=500.536 | | Etotal =-8505.683 grad(E)=35.841 E(BOND)=2351.076 E(ANGL)=2078.968 | | E(DIHE)=1560.776 E(IMPR)=225.952 E(VDW )=504.735 E(ELEC)=-15282.353 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=41.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.530 E(kin)=42.105 temperature=2.907 | | Etotal =45.237 grad(E)=0.252 E(BOND)=45.096 E(ANGL)=43.976 | | E(DIHE)=12.481 E(IMPR)=4.679 E(VDW )=32.377 E(ELEC)=25.749 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-774.072 E(kin)=7260.858 temperature=501.211 | | Etotal =-8034.930 grad(E)=36.511 E(BOND)=2419.952 E(ANGL)=2065.376 | | E(DIHE)=1629.243 E(IMPR)=213.928 E(VDW )=527.020 E(ELEC)=-14940.769 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=36.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=348.580 E(kin)=65.157 temperature=4.498 | | Etotal =355.433 grad(E)=0.588 E(BOND)=79.127 E(ANGL)=55.857 | | E(DIHE)=111.857 E(IMPR)=15.646 E(VDW )=126.942 E(ELEC)=252.790 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1446.003 E(kin)=7270.229 temperature=501.858 | | Etotal =-8716.232 grad(E)=35.721 E(BOND)=2375.916 E(ANGL)=1978.183 | | E(DIHE)=1552.385 E(IMPR)=229.694 E(VDW )=387.686 E(ELEC)=-15290.533 | | E(HARM)=0.000 E(CDIH)=12.428 E(NCS )=0.000 E(NOE )=38.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1316.295 E(kin)=7270.033 temperature=501.845 | | Etotal =-8586.328 grad(E)=35.735 E(BOND)=2337.222 E(ANGL)=2074.362 | | E(DIHE)=1564.411 E(IMPR)=237.449 E(VDW )=457.961 E(ELEC)=-15306.344 | | E(HARM)=0.000 E(CDIH)=13.113 E(NCS )=0.000 E(NOE )=35.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.640 E(kin)=31.217 temperature=2.155 | | Etotal =83.692 grad(E)=0.183 E(BOND)=41.214 E(ANGL)=34.689 | | E(DIHE)=7.338 E(IMPR)=4.841 E(VDW )=31.265 E(ELEC)=48.249 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=3.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-851.533 E(kin)=7262.168 temperature=501.302 | | Etotal =-8113.701 grad(E)=36.400 E(BOND)=2408.133 E(ANGL)=2066.660 | | E(DIHE)=1619.981 E(IMPR)=217.288 E(VDW )=517.154 E(ELEC)=-14992.994 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=36.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=375.264 E(kin)=61.551 temperature=4.249 | | Etotal =382.773 grad(E)=0.613 E(BOND)=80.295 E(ANGL)=53.442 | | E(DIHE)=106.051 E(IMPR)=16.761 E(VDW )=120.564 E(ELEC)=267.341 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=6.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1583.435 E(kin)=7227.143 temperature=498.884 | | Etotal =-8810.578 grad(E)=35.200 E(BOND)=2332.264 E(ANGL)=1952.252 | | E(DIHE)=1521.062 E(IMPR)=245.263 E(VDW )=440.453 E(ELEC)=-15340.392 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=28.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1520.347 E(kin)=7257.353 temperature=500.969 | | Etotal =-8777.700 grad(E)=35.560 E(BOND)=2313.649 E(ANGL)=2012.212 | | E(DIHE)=1528.612 E(IMPR)=222.799 E(VDW )=434.554 E(ELEC)=-15335.888 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=30.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.263 E(kin)=37.725 temperature=2.604 | | Etotal =55.141 grad(E)=0.260 E(BOND)=34.643 E(ANGL)=34.649 | | E(DIHE)=9.386 E(IMPR)=8.213 E(VDW )=22.670 E(ELEC)=32.805 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-935.135 E(kin)=7261.566 temperature=501.260 | | Etotal =-8196.701 grad(E)=36.295 E(BOND)=2396.323 E(ANGL)=2059.854 | | E(DIHE)=1608.560 E(IMPR)=217.977 E(VDW )=506.829 E(ELEC)=-15035.856 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=35.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=415.199 E(kin)=59.121 temperature=4.081 | | Etotal =420.480 grad(E)=0.643 E(BOND)=82.267 E(ANGL)=54.529 | | E(DIHE)=103.755 E(IMPR)=16.049 E(VDW )=116.316 E(ELEC)=274.830 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=6.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1549.014 E(kin)=7324.737 temperature=505.621 | | Etotal =-8873.751 grad(E)=34.948 E(BOND)=2313.879 E(ANGL)=1917.739 | | E(DIHE)=1538.093 E(IMPR)=236.777 E(VDW )=456.844 E(ELEC)=-15382.842 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=26.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1485.866 E(kin)=7241.090 temperature=499.847 | | Etotal =-8726.956 grad(E)=35.678 E(BOND)=2322.605 E(ANGL)=2012.822 | | E(DIHE)=1536.130 E(IMPR)=233.500 E(VDW )=479.115 E(ELEC)=-15360.508 | | E(HARM)=0.000 E(CDIH)=16.560 E(NCS )=0.000 E(NOE )=32.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.284 E(kin)=52.476 temperature=3.622 | | Etotal =59.351 grad(E)=0.385 E(BOND)=38.083 E(ANGL)=34.224 | | E(DIHE)=8.466 E(IMPR)=7.520 E(VDW )=21.835 E(ELEC)=29.846 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-996.327 E(kin)=7259.291 temperature=501.103 | | Etotal =-8255.618 grad(E)=36.227 E(BOND)=2388.132 E(ANGL)=2054.628 | | E(DIHE)=1600.512 E(IMPR)=219.702 E(VDW )=503.750 E(ELEC)=-15071.928 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=35.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=428.180 E(kin)=58.774 temperature=4.057 | | Etotal =430.488 grad(E)=0.650 E(BOND)=81.938 E(ANGL)=54.696 | | E(DIHE)=100.474 E(IMPR)=16.094 E(VDW )=110.249 E(ELEC)=278.654 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1620.618 E(kin)=7232.881 temperature=499.280 | | Etotal =-8853.499 grad(E)=35.641 E(BOND)=2347.237 E(ANGL)=2029.504 | | E(DIHE)=1544.274 E(IMPR)=223.617 E(VDW )=422.576 E(ELEC)=-15486.390 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=49.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1568.036 E(kin)=7251.102 temperature=500.538 | | Etotal =-8819.138 grad(E)=35.627 E(BOND)=2310.993 E(ANGL)=2018.334 | | E(DIHE)=1550.437 E(IMPR)=224.454 E(VDW )=412.987 E(ELEC)=-15384.629 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=32.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.154 E(kin)=47.079 temperature=3.250 | | Etotal =74.056 grad(E)=0.336 E(BOND)=37.801 E(ANGL)=41.691 | | E(DIHE)=7.125 E(IMPR)=6.070 E(VDW )=34.468 E(ELEC)=32.687 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1053.498 E(kin)=7258.472 temperature=501.047 | | Etotal =-8311.970 grad(E)=36.167 E(BOND)=2380.418 E(ANGL)=2050.998 | | E(DIHE)=1595.505 E(IMPR)=220.177 E(VDW )=494.674 E(ELEC)=-15103.198 | | E(HARM)=0.000 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=34.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=441.302 E(kin)=57.763 temperature=3.987 | | Etotal =442.624 grad(E)=0.651 E(BOND)=81.981 E(ANGL)=54.634 | | E(DIHE)=96.521 E(IMPR)=15.454 E(VDW )=108.626 E(ELEC)=280.696 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1868.139 E(kin)=7245.557 temperature=500.155 | | Etotal =-9113.696 grad(E)=35.627 E(BOND)=2325.628 E(ANGL)=2002.517 | | E(DIHE)=1498.386 E(IMPR)=213.629 E(VDW )=570.709 E(ELEC)=-15754.067 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=19.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.223 E(kin)=7275.232 temperature=502.203 | | Etotal =-9023.454 grad(E)=35.496 E(BOND)=2296.707 E(ANGL)=2028.241 | | E(DIHE)=1526.722 E(IMPR)=222.118 E(VDW )=497.543 E(ELEC)=-15639.080 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=25.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.481 E(kin)=42.071 temperature=2.904 | | Etotal =84.500 grad(E)=0.349 E(BOND)=32.996 E(ANGL)=41.105 | | E(DIHE)=19.830 E(IMPR)=4.600 E(VDW )=65.824 E(ELEC)=111.237 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1116.655 E(kin)=7259.996 temperature=501.152 | | Etotal =-8376.650 grad(E)=36.106 E(BOND)=2372.808 E(ANGL)=2048.929 | | E(DIHE)=1589.252 E(IMPR)=220.353 E(VDW )=494.934 E(ELEC)=-15151.915 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=33.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=466.344 E(kin)=56.722 temperature=3.915 | | Etotal =469.670 grad(E)=0.658 E(BOND)=82.389 E(ANGL)=53.943 | | E(DIHE)=94.319 E(IMPR)=14.811 E(VDW )=105.458 E(ELEC)=310.621 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1928.931 E(kin)=7178.471 temperature=495.524 | | Etotal =-9107.402 grad(E)=35.787 E(BOND)=2323.583 E(ANGL)=1975.742 | | E(DIHE)=1531.554 E(IMPR)=216.330 E(VDW )=470.668 E(ELEC)=-15667.532 | | E(HARM)=0.000 E(CDIH)=22.733 E(NCS )=0.000 E(NOE )=19.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1887.714 E(kin)=7250.217 temperature=500.477 | | Etotal =-9137.931 grad(E)=35.335 E(BOND)=2287.309 E(ANGL)=2010.947 | | E(DIHE)=1512.066 E(IMPR)=224.961 E(VDW )=524.372 E(ELEC)=-15739.063 | | E(HARM)=0.000 E(CDIH)=18.375 E(NCS )=0.000 E(NOE )=23.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.047 E(kin)=54.958 temperature=3.794 | | Etotal =67.577 grad(E)=0.464 E(BOND)=37.694 E(ANGL)=48.765 | | E(DIHE)=8.521 E(IMPR)=8.589 E(VDW )=43.054 E(ELEC)=53.970 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=2.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1180.910 E(kin)=7259.181 temperature=501.095 | | Etotal =-8440.091 grad(E)=36.041 E(BOND)=2365.683 E(ANGL)=2045.764 | | E(DIHE)=1582.819 E(IMPR)=220.737 E(VDW )=497.388 E(ELEC)=-15200.844 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=33.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=494.857 E(kin)=56.642 temperature=3.910 | | Etotal =496.849 grad(E)=0.679 E(BOND)=83.061 E(ANGL)=54.551 | | E(DIHE)=92.822 E(IMPR)=14.452 E(VDW )=102.056 E(ELEC)=339.149 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1797.526 E(kin)=7242.804 temperature=499.965 | | Etotal =-9040.330 grad(E)=35.658 E(BOND)=2291.635 E(ANGL)=2037.752 | | E(DIHE)=1515.806 E(IMPR)=236.465 E(VDW )=435.868 E(ELEC)=-15597.372 | | E(HARM)=0.000 E(CDIH)=15.332 E(NCS )=0.000 E(NOE )=24.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.666 E(kin)=7228.801 temperature=498.998 | | Etotal =-9085.468 grad(E)=35.401 E(BOND)=2290.538 E(ANGL)=2005.974 | | E(DIHE)=1517.704 E(IMPR)=233.845 E(VDW )=434.220 E(ELEC)=-15615.519 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=30.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.249 E(kin)=49.868 temperature=3.442 | | Etotal =66.271 grad(E)=0.436 E(BOND)=32.549 E(ANGL)=47.878 | | E(DIHE)=5.284 E(IMPR)=6.713 E(VDW )=30.809 E(ELEC)=43.588 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=6.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1232.891 E(kin)=7256.844 temperature=500.934 | | Etotal =-8489.735 grad(E)=35.992 E(BOND)=2359.903 E(ANGL)=2042.703 | | E(DIHE)=1577.811 E(IMPR)=221.746 E(VDW )=492.528 E(ELEC)=-15232.742 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=32.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=508.569 E(kin)=56.730 temperature=3.916 | | Etotal =507.723 grad(E)=0.685 E(BOND)=82.770 E(ANGL)=55.096 | | E(DIHE)=90.865 E(IMPR)=14.438 E(VDW )=99.852 E(ELEC)=344.283 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=7.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1861.141 E(kin)=7263.621 temperature=501.402 | | Etotal =-9124.762 grad(E)=35.523 E(BOND)=2324.459 E(ANGL)=1969.709 | | E(DIHE)=1504.581 E(IMPR)=225.008 E(VDW )=421.247 E(ELEC)=-15612.666 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=26.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.351 E(kin)=7251.553 temperature=500.569 | | Etotal =-9132.904 grad(E)=35.328 E(BOND)=2289.255 E(ANGL)=2004.555 | | E(DIHE)=1523.055 E(IMPR)=227.933 E(VDW )=407.062 E(ELEC)=-15631.465 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=30.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.856 E(kin)=48.543 temperature=3.351 | | Etotal =57.086 grad(E)=0.271 E(BOND)=31.035 E(ANGL)=36.038 | | E(DIHE)=8.017 E(IMPR)=4.082 E(VDW )=13.400 E(ELEC)=36.753 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1279.209 E(kin)=7256.466 temperature=500.908 | | Etotal =-8535.676 grad(E)=35.945 E(BOND)=2354.856 E(ANGL)=2039.979 | | E(DIHE)=1573.899 E(IMPR)=222.188 E(VDW )=486.424 E(ELEC)=-15261.222 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=32.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=517.883 E(kin)=56.201 temperature=3.880 | | Etotal =516.759 grad(E)=0.685 E(BOND)=82.227 E(ANGL)=54.846 | | E(DIHE)=88.714 E(IMPR)=14.046 E(VDW )=98.771 E(ELEC)=347.426 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1983.353 E(kin)=7187.580 temperature=496.153 | | Etotal =-9170.932 grad(E)=35.311 E(BOND)=2292.460 E(ANGL)=1990.840 | | E(DIHE)=1510.643 E(IMPR)=223.316 E(VDW )=426.478 E(ELEC)=-15685.446 | | E(HARM)=0.000 E(CDIH)=28.183 E(NCS )=0.000 E(NOE )=42.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.996 E(kin)=7255.891 temperature=500.868 | | Etotal =-9205.887 grad(E)=35.298 E(BOND)=2281.875 E(ANGL)=2003.465 | | E(DIHE)=1517.269 E(IMPR)=225.403 E(VDW )=447.939 E(ELEC)=-15733.326 | | E(HARM)=0.000 E(CDIH)=18.669 E(NCS )=0.000 E(NOE )=32.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.238 E(kin)=41.900 temperature=2.892 | | Etotal =59.894 grad(E)=0.285 E(BOND)=28.775 E(ANGL)=30.030 | | E(DIHE)=10.655 E(IMPR)=5.674 E(VDW )=26.638 E(ELEC)=68.017 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1323.929 E(kin)=7256.428 temperature=500.905 | | Etotal =-8580.356 grad(E)=35.902 E(BOND)=2349.991 E(ANGL)=2037.544 | | E(DIHE)=1570.124 E(IMPR)=222.402 E(VDW )=483.858 E(ELEC)=-15292.696 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=32.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=527.732 E(kin)=55.363 temperature=3.822 | | Etotal =526.712 grad(E)=0.686 E(BOND)=81.836 E(ANGL)=54.320 | | E(DIHE)=86.905 E(IMPR)=13.672 E(VDW )=96.150 E(ELEC)=356.139 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1913.484 E(kin)=7249.314 temperature=500.414 | | Etotal =-9162.798 grad(E)=35.294 E(BOND)=2293.068 E(ANGL)=1981.945 | | E(DIHE)=1523.724 E(IMPR)=247.953 E(VDW )=273.686 E(ELEC)=-15534.659 | | E(HARM)=0.000 E(CDIH)=20.280 E(NCS )=0.000 E(NOE )=31.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1902.063 E(kin)=7236.511 temperature=499.531 | | Etotal =-9138.573 grad(E)=35.316 E(BOND)=2282.830 E(ANGL)=2002.197 | | E(DIHE)=1516.313 E(IMPR)=237.797 E(VDW )=415.262 E(ELEC)=-15642.560 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=29.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.060 E(kin)=37.582 temperature=2.594 | | Etotal =38.174 grad(E)=0.282 E(BOND)=34.078 E(ANGL)=25.480 | | E(DIHE)=7.631 E(IMPR)=5.222 E(VDW )=53.026 E(ELEC)=47.882 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1360.062 E(kin)=7255.183 temperature=500.819 | | Etotal =-8615.245 grad(E)=35.865 E(BOND)=2345.793 E(ANGL)=2035.335 | | E(DIHE)=1566.761 E(IMPR)=223.364 E(VDW )=479.571 E(ELEC)=-15314.562 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=32.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=529.838 E(kin)=54.636 temperature=3.771 | | Etotal =527.670 grad(E)=0.682 E(BOND)=81.336 E(ANGL)=53.666 | | E(DIHE)=85.169 E(IMPR)=13.814 E(VDW )=95.490 E(ELEC)=355.279 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1748.708 E(kin)=7271.969 temperature=501.978 | | Etotal =-9020.676 grad(E)=35.428 E(BOND)=2330.169 E(ANGL)=2030.614 | | E(DIHE)=1500.630 E(IMPR)=223.586 E(VDW )=331.986 E(ELEC)=-15482.172 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=31.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.018 E(kin)=7223.639 temperature=498.642 | | Etotal =-9080.658 grad(E)=35.272 E(BOND)=2271.072 E(ANGL)=2025.104 | | E(DIHE)=1506.184 E(IMPR)=234.677 E(VDW )=327.742 E(ELEC)=-15495.471 | | E(HARM)=0.000 E(CDIH)=18.951 E(NCS )=0.000 E(NOE )=31.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.439 E(kin)=43.245 temperature=2.985 | | Etotal =91.402 grad(E)=0.264 E(BOND)=38.795 E(ANGL)=32.471 | | E(DIHE)=6.596 E(IMPR)=5.758 E(VDW )=37.228 E(ELEC)=43.309 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=2.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1389.295 E(kin)=7253.327 temperature=500.691 | | Etotal =-8642.622 grad(E)=35.830 E(BOND)=2341.398 E(ANGL)=2034.733 | | E(DIHE)=1563.198 E(IMPR)=224.030 E(VDW )=470.640 E(ELEC)=-15325.204 | | E(HARM)=0.000 E(CDIH)=16.205 E(NCS )=0.000 E(NOE )=32.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=527.494 E(kin)=54.539 temperature=3.765 | | Etotal =523.966 grad(E)=0.680 E(BOND)=81.388 E(ANGL)=52.711 | | E(DIHE)=83.862 E(IMPR)=13.735 E(VDW )=99.698 E(ELEC)=347.448 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1883.651 E(kin)=7259.877 temperature=501.144 | | Etotal =-9143.528 grad(E)=35.376 E(BOND)=2272.738 E(ANGL)=1983.831 | | E(DIHE)=1510.976 E(IMPR)=244.838 E(VDW )=276.703 E(ELEC)=-15466.258 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.550 E(kin)=7259.901 temperature=501.145 | | Etotal =-9124.451 grad(E)=35.322 E(BOND)=2280.500 E(ANGL)=2003.012 | | E(DIHE)=1515.723 E(IMPR)=230.580 E(VDW )=292.775 E(ELEC)=-15488.503 | | E(HARM)=0.000 E(CDIH)=14.507 E(NCS )=0.000 E(NOE )=26.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.113 E(kin)=44.610 temperature=3.079 | | Etotal =45.428 grad(E)=0.175 E(BOND)=31.189 E(ANGL)=35.023 | | E(DIHE)=6.844 E(IMPR)=12.664 E(VDW )=14.473 E(ELEC)=29.902 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1415.698 E(kin)=7253.693 temperature=500.717 | | Etotal =-8669.390 grad(E)=35.802 E(BOND)=2338.015 E(ANGL)=2032.971 | | E(DIHE)=1560.560 E(IMPR)=224.394 E(VDW )=460.758 E(ELEC)=-15334.276 | | E(HARM)=0.000 E(CDIH)=16.111 E(NCS )=0.000 E(NOE )=32.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=524.167 E(kin)=54.057 temperature=3.731 | | Etotal =521.137 grad(E)=0.672 E(BOND)=80.651 E(ANGL)=52.393 | | E(DIHE)=82.237 E(IMPR)=13.760 E(VDW )=105.162 E(ELEC)=339.798 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1854.267 E(kin)=7285.050 temperature=502.881 | | Etotal =-9139.317 grad(E)=35.271 E(BOND)=2256.470 E(ANGL)=2067.987 | | E(DIHE)=1483.240 E(IMPR)=246.247 E(VDW )=270.243 E(ELEC)=-15513.539 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.709 E(kin)=7239.615 temperature=499.745 | | Etotal =-9071.325 grad(E)=35.394 E(BOND)=2274.195 E(ANGL)=2041.518 | | E(DIHE)=1490.815 E(IMPR)=250.458 E(VDW )=271.899 E(ELEC)=-15448.539 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=36.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.042 E(kin)=44.296 temperature=3.058 | | Etotal =54.189 grad(E)=0.199 E(BOND)=36.816 E(ANGL)=29.977 | | E(DIHE)=6.430 E(IMPR)=4.095 E(VDW )=26.467 E(ELEC)=52.373 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=7.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1437.593 E(kin)=7252.952 temperature=500.665 | | Etotal =-8690.545 grad(E)=35.780 E(BOND)=2334.656 E(ANGL)=2033.421 | | E(DIHE)=1556.889 E(IMPR)=225.765 E(VDW )=450.818 E(ELEC)=-15340.290 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=32.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=518.660 E(kin)=53.679 temperature=3.705 | | Etotal =515.267 grad(E)=0.662 E(BOND)=80.229 E(ANGL)=51.492 | | E(DIHE)=81.558 E(IMPR)=14.633 E(VDW )=110.871 E(ELEC)=331.935 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1835.624 E(kin)=7272.520 temperature=502.016 | | Etotal =-9108.144 grad(E)=35.468 E(BOND)=2303.693 E(ANGL)=1987.911 | | E(DIHE)=1491.703 E(IMPR)=215.919 E(VDW )=317.768 E(ELEC)=-15473.819 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.783 E(kin)=7241.487 temperature=499.874 | | Etotal =-9087.271 grad(E)=35.356 E(BOND)=2285.846 E(ANGL)=2021.358 | | E(DIHE)=1480.318 E(IMPR)=242.765 E(VDW )=333.213 E(ELEC)=-15497.353 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=30.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.900 E(kin)=54.933 temperature=3.792 | | Etotal =73.675 grad(E)=0.230 E(BOND)=33.309 E(ANGL)=35.841 | | E(DIHE)=6.855 E(IMPR)=10.607 E(VDW )=63.473 E(ELEC)=26.853 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1458.003 E(kin)=7252.379 temperature=500.626 | | Etotal =-8710.381 grad(E)=35.759 E(BOND)=2332.215 E(ANGL)=2032.818 | | E(DIHE)=1553.061 E(IMPR)=226.615 E(VDW )=444.938 E(ELEC)=-15348.143 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=32.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=513.448 E(kin)=53.801 temperature=3.714 | | Etotal =509.875 grad(E)=0.654 E(BOND)=79.269 E(ANGL)=50.892 | | E(DIHE)=81.241 E(IMPR)=14.925 E(VDW )=111.965 E(ELEC)=325.392 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1930.951 E(kin)=7230.318 temperature=499.103 | | Etotal =-9161.269 grad(E)=35.557 E(BOND)=2236.917 E(ANGL)=2034.666 | | E(DIHE)=1478.421 E(IMPR)=210.463 E(VDW )=240.831 E(ELEC)=-15400.706 | | E(HARM)=0.000 E(CDIH)=10.285 E(NCS )=0.000 E(NOE )=27.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.272 E(kin)=7253.995 temperature=500.738 | | Etotal =-9086.267 grad(E)=35.380 E(BOND)=2281.146 E(ANGL)=2012.988 | | E(DIHE)=1495.521 E(IMPR)=218.567 E(VDW )=270.468 E(ELEC)=-15413.467 | | E(HARM)=0.000 E(CDIH)=16.868 E(NCS )=0.000 E(NOE )=31.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.863 E(kin)=37.107 temperature=2.561 | | Etotal =63.435 grad(E)=0.183 E(BOND)=35.929 E(ANGL)=31.146 | | E(DIHE)=8.829 E(IMPR)=8.761 E(VDW )=23.786 E(ELEC)=41.484 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1475.825 E(kin)=7252.455 temperature=500.631 | | Etotal =-8728.280 grad(E)=35.741 E(BOND)=2329.783 E(ANGL)=2031.873 | | E(DIHE)=1550.321 E(IMPR)=226.232 E(VDW )=436.630 E(ELEC)=-15351.254 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=32.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=507.455 E(kin)=53.126 temperature=3.667 | | Etotal =504.175 grad(E)=0.644 E(BOND)=78.511 E(ANGL)=50.306 | | E(DIHE)=80.247 E(IMPR)=14.790 E(VDW )=115.528 E(ELEC)=317.983 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1896.344 E(kin)=7287.751 temperature=503.068 | | Etotal =-9184.096 grad(E)=35.490 E(BOND)=2251.639 E(ANGL)=1952.424 | | E(DIHE)=1470.925 E(IMPR)=231.241 E(VDW )=248.917 E(ELEC)=-15388.331 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=33.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.493 E(kin)=7240.917 temperature=499.835 | | Etotal =-9114.410 grad(E)=35.378 E(BOND)=2285.778 E(ANGL)=1985.117 | | E(DIHE)=1484.378 E(IMPR)=223.805 E(VDW )=278.421 E(ELEC)=-15412.988 | | E(HARM)=0.000 E(CDIH)=15.907 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.664 E(kin)=57.241 temperature=3.951 | | Etotal =72.062 grad(E)=0.342 E(BOND)=33.638 E(ANGL)=35.905 | | E(DIHE)=7.679 E(IMPR)=10.485 E(VDW )=23.853 E(ELEC)=35.997 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1493.901 E(kin)=7251.931 temperature=500.595 | | Etotal =-8745.832 grad(E)=35.725 E(BOND)=2327.783 E(ANGL)=2029.748 | | E(DIHE)=1547.323 E(IMPR)=226.122 E(VDW )=429.439 E(ELEC)=-15354.060 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=31.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=502.781 E(kin)=53.374 temperature=3.684 | | Etotal =499.343 grad(E)=0.638 E(BOND)=77.584 E(ANGL)=50.687 | | E(DIHE)=79.613 E(IMPR)=14.631 E(VDW )=117.694 E(ELEC)=311.033 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1983.901 E(kin)=7215.075 temperature=498.051 | | Etotal =-9198.976 grad(E)=35.451 E(BOND)=2300.503 E(ANGL)=1969.513 | | E(DIHE)=1462.566 E(IMPR)=242.238 E(VDW )=356.494 E(ELEC)=-15577.627 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=31.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.250 E(kin)=7251.695 temperature=500.579 | | Etotal =-9190.945 grad(E)=35.407 E(BOND)=2282.276 E(ANGL)=1978.450 | | E(DIHE)=1474.784 E(IMPR)=236.722 E(VDW )=277.243 E(ELEC)=-15485.706 | | E(HARM)=0.000 E(CDIH)=15.086 E(NCS )=0.000 E(NOE )=30.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.500 E(kin)=31.813 temperature=2.196 | | Etotal =45.012 grad(E)=0.142 E(BOND)=28.867 E(ANGL)=46.835 | | E(DIHE)=14.683 E(IMPR)=12.763 E(VDW )=50.533 E(ELEC)=53.665 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1513.264 E(kin)=7251.921 temperature=500.594 | | Etotal =-8765.185 grad(E)=35.711 E(BOND)=2325.805 E(ANGL)=2027.518 | | E(DIHE)=1544.169 E(IMPR)=226.583 E(VDW )=422.821 E(ELEC)=-15359.784 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=31.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=500.095 E(kin)=52.621 temperature=3.632 | | Etotal =496.820 grad(E)=0.628 E(BOND)=76.681 E(ANGL)=51.597 | | E(DIHE)=79.315 E(IMPR)=14.714 E(VDW )=119.683 E(ELEC)=305.583 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1882.797 E(kin)=7335.455 temperature=506.361 | | Etotal =-9218.252 grad(E)=35.286 E(BOND)=2266.767 E(ANGL)=1977.413 | | E(DIHE)=1477.798 E(IMPR)=220.683 E(VDW )=407.741 E(ELEC)=-15619.207 | | E(HARM)=0.000 E(CDIH)=23.019 E(NCS )=0.000 E(NOE )=27.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.531 E(kin)=7233.066 temperature=499.293 | | Etotal =-9131.597 grad(E)=35.491 E(BOND)=2295.162 E(ANGL)=1980.160 | | E(DIHE)=1477.913 E(IMPR)=233.573 E(VDW )=406.960 E(ELEC)=-15572.857 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.757 E(kin)=40.124 temperature=2.770 | | Etotal =44.423 grad(E)=0.203 E(BOND)=27.264 E(ANGL)=30.458 | | E(DIHE)=6.738 E(IMPR)=10.081 E(VDW )=50.666 E(ELEC)=52.496 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1529.317 E(kin)=7251.135 temperature=500.540 | | Etotal =-8780.452 grad(E)=35.702 E(BOND)=2324.528 E(ANGL)=2025.545 | | E(DIHE)=1541.409 E(IMPR)=226.874 E(VDW )=422.161 E(ELEC)=-15368.662 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=31.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=495.645 E(kin)=52.296 temperature=3.610 | | Etotal =491.923 grad(E)=0.618 E(BOND)=75.521 E(ANGL)=51.764 | | E(DIHE)=78.778 E(IMPR)=14.617 E(VDW )=117.661 E(ELEC)=302.354 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1975.174 E(kin)=7232.674 temperature=499.266 | | Etotal =-9207.848 grad(E)=35.370 E(BOND)=2248.943 E(ANGL)=1952.597 | | E(DIHE)=1485.757 E(IMPR)=227.517 E(VDW )=356.385 E(ELEC)=-15524.985 | | E(HARM)=0.000 E(CDIH)=20.097 E(NCS )=0.000 E(NOE )=25.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.777 E(kin)=7253.453 temperature=500.700 | | Etotal =-9185.231 grad(E)=35.450 E(BOND)=2289.977 E(ANGL)=2012.842 | | E(DIHE)=1479.507 E(IMPR)=235.824 E(VDW )=313.474 E(ELEC)=-15558.098 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=26.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.232 E(kin)=41.520 temperature=2.866 | | Etotal =46.032 grad(E)=0.303 E(BOND)=33.495 E(ANGL)=41.107 | | E(DIHE)=4.206 E(IMPR)=7.394 E(VDW )=41.419 E(ELEC)=36.577 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=3.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1545.415 E(kin)=7251.228 temperature=500.546 | | Etotal =-8796.643 grad(E)=35.692 E(BOND)=2323.146 E(ANGL)=2025.036 | | E(DIHE)=1538.933 E(IMPR)=227.232 E(VDW )=417.813 E(ELEC)=-15376.239 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=31.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=492.011 E(kin)=51.910 temperature=3.583 | | Etotal =488.554 grad(E)=0.611 E(BOND)=74.606 E(ANGL)=51.441 | | E(DIHE)=78.138 E(IMPR)=14.505 E(VDW )=117.527 E(ELEC)=298.652 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2104.640 E(kin)=7262.759 temperature=501.342 | | Etotal =-9367.399 grad(E)=35.009 E(BOND)=2289.784 E(ANGL)=1924.478 | | E(DIHE)=1441.485 E(IMPR)=222.136 E(VDW )=413.558 E(ELEC)=-15711.852 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=39.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.316 E(kin)=7259.182 temperature=501.096 | | Etotal =-9305.498 grad(E)=35.256 E(BOND)=2271.685 E(ANGL)=1961.779 | | E(DIHE)=1457.601 E(IMPR)=225.079 E(VDW )=355.304 E(ELEC)=-15623.564 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=29.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.565 E(kin)=36.922 temperature=2.549 | | Etotal =56.056 grad(E)=0.242 E(BOND)=26.866 E(ANGL)=19.700 | | E(DIHE)=15.224 E(IMPR)=5.729 E(VDW )=33.488 E(ELEC)=50.153 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=4.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1564.680 E(kin)=7251.534 temperature=500.568 | | Etotal =-8816.214 grad(E)=35.675 E(BOND)=2321.167 E(ANGL)=2022.603 | | E(DIHE)=1535.805 E(IMPR)=227.149 E(VDW )=415.409 E(ELEC)=-15385.752 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=31.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=492.064 E(kin)=51.437 temperature=3.551 | | Etotal =489.083 grad(E)=0.606 E(BOND)=74.011 E(ANGL)=52.031 | | E(DIHE)=78.258 E(IMPR)=14.273 E(VDW )=116.056 E(ELEC)=296.852 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=6.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2055.497 E(kin)=7264.045 temperature=501.431 | | Etotal =-9319.542 grad(E)=34.788 E(BOND)=2257.454 E(ANGL)=2011.810 | | E(DIHE)=1477.310 E(IMPR)=241.323 E(VDW )=300.660 E(ELEC)=-15642.895 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=26.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2089.830 E(kin)=7236.735 temperature=499.546 | | Etotal =-9326.565 grad(E)=35.168 E(BOND)=2262.013 E(ANGL)=1967.373 | | E(DIHE)=1476.419 E(IMPR)=229.146 E(VDW )=367.006 E(ELEC)=-15675.026 | | E(HARM)=0.000 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=32.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.983 E(kin)=45.408 temperature=3.134 | | Etotal =53.583 grad(E)=0.357 E(BOND)=27.730 E(ANGL)=45.204 | | E(DIHE)=12.860 E(IMPR)=9.168 E(VDW )=43.754 E(ELEC)=43.516 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1584.130 E(kin)=7250.986 temperature=500.530 | | Etotal =-8835.116 grad(E)=35.656 E(BOND)=2318.976 E(ANGL)=2020.558 | | E(DIHE)=1533.605 E(IMPR)=227.223 E(VDW )=413.616 E(ELEC)=-15396.465 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=31.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=492.973 E(kin)=51.302 temperature=3.541 | | Etotal =489.631 grad(E)=0.607 E(BOND)=73.675 E(ANGL)=52.834 | | E(DIHE)=77.649 E(IMPR)=14.122 E(VDW )=114.563 E(ELEC)=296.500 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1923.062 E(kin)=7208.939 temperature=497.627 | | Etotal =-9132.001 grad(E)=35.157 E(BOND)=2264.576 E(ANGL)=2008.887 | | E(DIHE)=1453.250 E(IMPR)=226.139 E(VDW )=304.548 E(ELEC)=-15445.326 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=34.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.709 E(kin)=7226.070 temperature=498.810 | | Etotal =-9253.780 grad(E)=35.303 E(BOND)=2269.789 E(ANGL)=1987.203 | | E(DIHE)=1457.413 E(IMPR)=229.624 E(VDW )=305.899 E(ELEC)=-15551.601 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=32.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.134 E(kin)=49.538 temperature=3.420 | | Etotal =69.211 grad(E)=0.348 E(BOND)=30.995 E(ANGL)=28.934 | | E(DIHE)=6.615 E(IMPR)=9.697 E(VDW )=32.895 E(ELEC)=59.387 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1599.972 E(kin)=7250.096 temperature=500.468 | | Etotal =-8850.068 grad(E)=35.643 E(BOND)=2317.219 E(ANGL)=2019.367 | | E(DIHE)=1530.884 E(IMPR)=227.309 E(VDW )=409.769 E(ELEC)=-15402.006 | | E(HARM)=0.000 E(CDIH)=15.714 E(NCS )=0.000 E(NOE )=31.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=491.074 E(kin)=51.449 temperature=3.551 | | Etotal =487.220 grad(E)=0.603 E(BOND)=73.156 E(ANGL)=52.536 | | E(DIHE)=77.560 E(IMPR)=13.995 E(VDW )=114.429 E(ELEC)=292.792 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=6.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1894.771 E(kin)=7313.687 temperature=504.858 | | Etotal =-9208.459 grad(E)=35.006 E(BOND)=2236.836 E(ANGL)=1995.604 | | E(DIHE)=1487.384 E(IMPR)=219.778 E(VDW )=256.194 E(ELEC)=-15451.598 | | E(HARM)=0.000 E(CDIH)=18.697 E(NCS )=0.000 E(NOE )=28.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1897.384 E(kin)=7241.972 temperature=499.908 | | Etotal =-9139.356 grad(E)=35.505 E(BOND)=2282.766 E(ANGL)=2004.577 | | E(DIHE)=1464.622 E(IMPR)=225.365 E(VDW )=214.160 E(ELEC)=-15376.969 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=28.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.096 E(kin)=40.048 temperature=2.765 | | Etotal =45.038 grad(E)=0.227 E(BOND)=36.171 E(ANGL)=38.846 | | E(DIHE)=8.910 E(IMPR)=4.362 E(VDW )=39.790 E(ELEC)=57.962 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1610.228 E(kin)=7249.816 temperature=500.449 | | Etotal =-8860.044 grad(E)=35.639 E(BOND)=2316.031 E(ANGL)=2018.857 | | E(DIHE)=1528.599 E(IMPR)=227.242 E(VDW )=403.024 E(ELEC)=-15401.143 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=31.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=485.597 E(kin)=51.119 temperature=3.529 | | Etotal =481.720 grad(E)=0.594 E(BOND)=72.470 E(ANGL)=52.193 | | E(DIHE)=77.182 E(IMPR)=13.780 E(VDW )=118.199 E(ELEC)=287.937 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1912.790 E(kin)=7225.825 temperature=498.793 | | Etotal =-9138.615 grad(E)=35.719 E(BOND)=2285.558 E(ANGL)=2036.669 | | E(DIHE)=1463.468 E(IMPR)=217.489 E(VDW )=300.390 E(ELEC)=-15493.499 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=37.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.227 E(kin)=7246.410 temperature=500.214 | | Etotal =-9174.638 grad(E)=35.431 E(BOND)=2281.600 E(ANGL)=2012.362 | | E(DIHE)=1476.289 E(IMPR)=219.086 E(VDW )=254.710 E(ELEC)=-15465.956 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=32.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.883 E(kin)=50.467 temperature=3.484 | | Etotal =54.355 grad(E)=0.355 E(BOND)=41.995 E(ANGL)=36.464 | | E(DIHE)=9.041 E(IMPR)=5.960 E(VDW )=32.344 E(ELEC)=59.822 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1620.828 E(kin)=7249.702 temperature=500.441 | | Etotal =-8870.530 grad(E)=35.632 E(BOND)=2314.883 E(ANGL)=2018.640 | | E(DIHE)=1526.855 E(IMPR)=226.970 E(VDW )=398.080 E(ELEC)=-15403.303 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=31.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=480.859 E(kin)=51.101 temperature=3.527 | | Etotal =477.081 grad(E)=0.589 E(BOND)=71.929 E(ANGL)=51.759 | | E(DIHE)=76.481 E(IMPR)=13.671 E(VDW )=119.369 E(ELEC)=283.547 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=6.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1912.027 E(kin)=7270.202 temperature=501.856 | | Etotal =-9182.229 grad(E)=35.546 E(BOND)=2265.049 E(ANGL)=1975.284 | | E(DIHE)=1476.594 E(IMPR)=224.331 E(VDW )=245.236 E(ELEC)=-15403.072 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=19.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.571 E(kin)=7243.975 temperature=500.046 | | Etotal =-9145.546 grad(E)=35.388 E(BOND)=2280.436 E(ANGL)=2019.517 | | E(DIHE)=1461.941 E(IMPR)=220.328 E(VDW )=266.178 E(ELEC)=-15435.839 | | E(HARM)=0.000 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.930 E(kin)=42.896 temperature=2.961 | | Etotal =44.741 grad(E)=0.336 E(BOND)=40.738 E(ANGL)=44.486 | | E(DIHE)=9.504 E(IMPR)=8.609 E(VDW )=23.066 E(ELEC)=37.938 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1629.884 E(kin)=7249.517 temperature=500.428 | | Etotal =-8879.402 grad(E)=35.624 E(BOND)=2313.772 E(ANGL)=2018.668 | | E(DIHE)=1524.761 E(IMPR)=226.756 E(VDW )=393.825 E(ELEC)=-15404.353 | | E(HARM)=0.000 E(CDIH)=15.688 E(NCS )=0.000 E(NOE )=31.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=475.639 E(kin)=50.867 temperature=3.511 | | Etotal =471.901 grad(E)=0.584 E(BOND)=71.397 E(ANGL)=51.541 | | E(DIHE)=76.125 E(IMPR)=13.588 E(VDW )=119.790 E(ELEC)=279.079 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1891.516 E(kin)=7190.941 temperature=496.385 | | Etotal =-9082.457 grad(E)=35.850 E(BOND)=2352.946 E(ANGL)=2022.921 | | E(DIHE)=1464.913 E(IMPR)=231.567 E(VDW )=266.329 E(ELEC)=-15452.481 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=22.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.302 E(kin)=7239.794 temperature=499.757 | | Etotal =-9131.096 grad(E)=35.465 E(BOND)=2290.749 E(ANGL)=2008.621 | | E(DIHE)=1482.054 E(IMPR)=238.532 E(VDW )=278.556 E(ELEC)=-15471.757 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=28.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.734 E(kin)=36.475 temperature=2.518 | | Etotal =39.707 grad(E)=0.198 E(BOND)=36.555 E(ANGL)=42.971 | | E(DIHE)=14.918 E(IMPR)=9.168 E(VDW )=27.635 E(ELEC)=26.775 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1638.054 E(kin)=7249.214 temperature=500.407 | | Etotal =-8887.267 grad(E)=35.619 E(BOND)=2313.053 E(ANGL)=2018.354 | | E(DIHE)=1523.427 E(IMPR)=227.124 E(VDW )=390.223 E(ELEC)=-15406.459 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=31.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=470.369 E(kin)=50.508 temperature=3.487 | | Etotal =466.581 grad(E)=0.577 E(BOND)=70.682 E(ANGL)=51.324 | | E(DIHE)=75.340 E(IMPR)=13.627 E(VDW )=119.697 E(ELEC)=274.974 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2038.260 E(kin)=7294.481 temperature=503.532 | | Etotal =-9332.741 grad(E)=35.451 E(BOND)=2281.735 E(ANGL)=1944.917 | | E(DIHE)=1459.218 E(IMPR)=226.635 E(VDW )=239.897 E(ELEC)=-15537.139 | | E(HARM)=0.000 E(CDIH)=22.526 E(NCS )=0.000 E(NOE )=29.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.310 E(kin)=7263.357 temperature=501.384 | | Etotal =-9200.667 grad(E)=35.390 E(BOND)=2281.963 E(ANGL)=2030.891 | | E(DIHE)=1460.608 E(IMPR)=225.235 E(VDW )=275.459 E(ELEC)=-15521.346 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=30.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.580 E(kin)=49.787 temperature=3.437 | | Etotal =80.631 grad(E)=0.253 E(BOND)=42.560 E(ANGL)=38.423 | | E(DIHE)=8.055 E(IMPR)=7.482 E(VDW )=30.836 E(ELEC)=35.304 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=6.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1647.122 E(kin)=7249.642 temperature=500.437 | | Etotal =-8896.764 grad(E)=35.612 E(BOND)=2312.110 E(ANGL)=2018.734 | | E(DIHE)=1521.523 E(IMPR)=227.066 E(VDW )=386.745 E(ELEC)=-15409.940 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=31.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=466.120 E(kin)=50.545 temperature=3.489 | | Etotal =462.801 grad(E)=0.571 E(BOND)=70.199 E(ANGL)=51.027 | | E(DIHE)=74.981 E(IMPR)=13.486 E(VDW )=119.620 E(ELEC)=271.561 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1936.011 E(kin)=7257.607 temperature=500.987 | | Etotal =-9193.618 grad(E)=35.230 E(BOND)=2301.366 E(ANGL)=2013.195 | | E(DIHE)=1452.048 E(IMPR)=213.659 E(VDW )=207.267 E(ELEC)=-15430.028 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=32.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.179 E(kin)=7228.800 temperature=498.998 | | Etotal =-9195.979 grad(E)=35.399 E(BOND)=2279.274 E(ANGL)=2006.662 | | E(DIHE)=1465.832 E(IMPR)=220.593 E(VDW )=259.584 E(ELEC)=-15473.168 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=28.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.819 E(kin)=41.387 temperature=2.857 | | Etotal =69.429 grad(E)=0.199 E(BOND)=35.931 E(ANGL)=33.286 | | E(DIHE)=6.000 E(IMPR)=7.090 E(VDW )=21.927 E(ELEC)=49.790 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1656.535 E(kin)=7249.029 temperature=500.395 | | Etotal =-8905.565 grad(E)=35.606 E(BOND)=2311.145 E(ANGL)=2018.379 | | E(DIHE)=1519.885 E(IMPR)=226.876 E(VDW )=383.005 E(ELEC)=-15411.800 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=31.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=462.525 E(kin)=50.422 temperature=3.481 | | Etotal =458.893 grad(E)=0.565 E(BOND)=69.654 E(ANGL)=50.635 | | E(DIHE)=74.474 E(IMPR)=13.386 E(VDW )=119.850 E(ELEC)=267.887 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=6.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1906.275 E(kin)=7266.548 temperature=501.604 | | Etotal =-9172.824 grad(E)=35.294 E(BOND)=2269.351 E(ANGL)=2018.507 | | E(DIHE)=1509.291 E(IMPR)=238.473 E(VDW )=261.965 E(ELEC)=-15521.565 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=34.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1946.507 E(kin)=7239.870 temperature=499.762 | | Etotal =-9186.377 grad(E)=35.396 E(BOND)=2274.732 E(ANGL)=2021.371 | | E(DIHE)=1475.853 E(IMPR)=227.910 E(VDW )=214.948 E(ELEC)=-15445.809 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.573 E(kin)=50.060 temperature=3.456 | | Etotal =58.307 grad(E)=0.232 E(BOND)=39.546 E(ANGL)=41.018 | | E(DIHE)=17.092 E(IMPR)=7.833 E(VDW )=47.276 E(ELEC)=51.093 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1664.820 E(kin)=7248.768 temperature=500.377 | | Etotal =-8913.588 grad(E)=35.600 E(BOND)=2310.104 E(ANGL)=2018.465 | | E(DIHE)=1518.627 E(IMPR)=226.906 E(VDW )=378.204 E(ELEC)=-15412.772 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=31.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=458.457 E(kin)=50.435 temperature=3.481 | | Etotal =454.809 grad(E)=0.559 E(BOND)=69.243 E(ANGL)=50.388 | | E(DIHE)=73.824 E(IMPR)=13.261 E(VDW )=121.661 E(ELEC)=264.234 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=6.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1943.748 E(kin)=7258.130 temperature=501.023 | | Etotal =-9201.879 grad(E)=35.582 E(BOND)=2272.954 E(ANGL)=2050.905 | | E(DIHE)=1473.278 E(IMPR)=207.791 E(VDW )=322.500 E(ELEC)=-15582.163 | | E(HARM)=0.000 E(CDIH)=16.203 E(NCS )=0.000 E(NOE )=36.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.208 E(kin)=7249.232 temperature=500.409 | | Etotal =-9182.440 grad(E)=35.408 E(BOND)=2276.999 E(ANGL)=2019.497 | | E(DIHE)=1483.456 E(IMPR)=223.025 E(VDW )=299.077 E(ELEC)=-15528.272 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=29.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.409 E(kin)=43.824 temperature=3.025 | | Etotal =45.130 grad(E)=0.217 E(BOND)=35.380 E(ANGL)=33.496 | | E(DIHE)=10.174 E(IMPR)=9.078 E(VDW )=35.405 E(ELEC)=41.581 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1672.276 E(kin)=7248.780 temperature=500.378 | | Etotal =-8921.056 grad(E)=35.594 E(BOND)=2309.185 E(ANGL)=2018.493 | | E(DIHE)=1517.650 E(IMPR)=226.798 E(VDW )=376.006 E(ELEC)=-15415.980 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=31.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=454.207 E(kin)=50.263 temperature=3.470 | | Etotal =450.682 grad(E)=0.553 E(BOND)=68.744 E(ANGL)=49.996 | | E(DIHE)=73.040 E(IMPR)=13.178 E(VDW )=120.806 E(ELEC)=261.321 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1791.158 E(kin)=7301.351 temperature=504.006 | | Etotal =-9092.509 grad(E)=35.380 E(BOND)=2253.322 E(ANGL)=2076.480 | | E(DIHE)=1434.049 E(IMPR)=196.574 E(VDW )=134.129 E(ELEC)=-15246.182 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=43.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.835 E(kin)=7225.183 temperature=498.749 | | Etotal =-9119.018 grad(E)=35.381 E(BOND)=2275.768 E(ANGL)=2036.203 | | E(DIHE)=1452.586 E(IMPR)=210.194 E(VDW )=239.696 E(ELEC)=-15382.754 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=32.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.702 E(kin)=40.749 temperature=2.813 | | Etotal =81.100 grad(E)=0.261 E(BOND)=34.989 E(ANGL)=32.600 | | E(DIHE)=12.161 E(IMPR)=5.844 E(VDW )=49.372 E(ELEC)=106.196 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1678.264 E(kin)=7248.143 temperature=500.334 | | Etotal =-8926.406 grad(E)=35.589 E(BOND)=2308.282 E(ANGL)=2018.972 | | E(DIHE)=1515.892 E(IMPR)=226.349 E(VDW )=372.322 E(ELEC)=-15415.082 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=31.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=449.603 E(kin)=50.176 temperature=3.464 | | Etotal =445.907 grad(E)=0.549 E(BOND)=68.268 E(ANGL)=49.689 | | E(DIHE)=72.843 E(IMPR)=13.310 E(VDW )=121.466 E(ELEC)=258.412 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1790.523 E(kin)=7287.980 temperature=503.083 | | Etotal =-9078.503 grad(E)=35.332 E(BOND)=2264.150 E(ANGL)=2060.677 | | E(DIHE)=1441.340 E(IMPR)=225.074 E(VDW )=107.929 E(ELEC)=-15215.795 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=24.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.769 E(kin)=7242.997 temperature=499.978 | | Etotal =-9028.766 grad(E)=35.423 E(BOND)=2281.728 E(ANGL)=2056.617 | | E(DIHE)=1440.208 E(IMPR)=211.590 E(VDW )=141.037 E(ELEC)=-15217.787 | | E(HARM)=0.000 E(CDIH)=19.090 E(NCS )=0.000 E(NOE )=38.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.030 E(kin)=32.333 temperature=2.232 | | Etotal =36.782 grad(E)=0.166 E(BOND)=34.624 E(ANGL)=28.604 | | E(DIHE)=5.393 E(IMPR)=7.159 E(VDW )=23.613 E(ELEC)=29.622 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1681.093 E(kin)=7248.007 temperature=500.324 | | Etotal =-8929.100 grad(E)=35.584 E(BOND)=2307.583 E(ANGL)=2019.963 | | E(DIHE)=1513.900 E(IMPR)=225.961 E(VDW )=366.235 E(ELEC)=-15409.890 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=443.996 E(kin)=49.795 temperature=3.437 | | Etotal =440.346 grad(E)=0.543 E(BOND)=67.731 E(ANGL)=49.618 | | E(DIHE)=72.897 E(IMPR)=13.395 E(VDW )=125.504 E(ELEC)=256.982 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1835.279 E(kin)=7237.106 temperature=499.572 | | Etotal =-9072.386 grad(E)=35.666 E(BOND)=2323.059 E(ANGL)=1955.289 | | E(DIHE)=1466.947 E(IMPR)=214.612 E(VDW )=259.599 E(ELEC)=-15335.484 | | E(HARM)=0.000 E(CDIH)=22.128 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.504 E(kin)=7247.972 temperature=500.322 | | Etotal =-9039.476 grad(E)=35.485 E(BOND)=2282.588 E(ANGL)=2051.885 | | E(DIHE)=1448.730 E(IMPR)=227.052 E(VDW )=183.703 E(ELEC)=-15277.193 | | E(HARM)=0.000 E(CDIH)=18.647 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.439 E(kin)=53.015 temperature=3.660 | | Etotal =56.075 grad(E)=0.245 E(BOND)=35.142 E(ANGL)=45.637 | | E(DIHE)=7.821 E(IMPR)=7.158 E(VDW )=69.681 E(ELEC)=63.117 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1683.924 E(kin)=7248.006 temperature=500.324 | | Etotal =-8931.930 grad(E)=35.582 E(BOND)=2306.942 E(ANGL)=2020.781 | | E(DIHE)=1512.229 E(IMPR)=225.989 E(VDW )=361.555 E(ELEC)=-15406.488 | | E(HARM)=0.000 E(CDIH)=15.829 E(NCS )=0.000 E(NOE )=31.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=438.634 E(kin)=49.880 temperature=3.443 | | Etotal =435.107 grad(E)=0.537 E(BOND)=67.209 E(ANGL)=49.776 | | E(DIHE)=72.701 E(IMPR)=13.272 E(VDW )=127.688 E(ELEC)=254.732 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1893.225 E(kin)=7198.696 temperature=496.920 | | Etotal =-9091.922 grad(E)=35.384 E(BOND)=2254.214 E(ANGL)=2004.379 | | E(DIHE)=1472.059 E(IMPR)=208.326 E(VDW )=265.148 E(ELEC)=-15354.266 | | E(HARM)=0.000 E(CDIH)=27.908 E(NCS )=0.000 E(NOE )=30.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.376 E(kin)=7248.323 temperature=500.346 | | Etotal =-9128.699 grad(E)=35.456 E(BOND)=2281.083 E(ANGL)=2003.164 | | E(DIHE)=1468.731 E(IMPR)=211.465 E(VDW )=242.562 E(ELEC)=-15384.975 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=30.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.454 E(kin)=36.392 temperature=2.512 | | Etotal =43.939 grad(E)=0.158 E(BOND)=36.809 E(ANGL)=26.653 | | E(DIHE)=6.252 E(IMPR)=4.935 E(VDW )=24.079 E(ELEC)=32.944 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1688.835 E(kin)=7248.014 temperature=500.325 | | Etotal =-8936.849 grad(E)=35.579 E(BOND)=2306.296 E(ANGL)=2020.341 | | E(DIHE)=1511.142 E(IMPR)=225.626 E(VDW )=358.580 E(ELEC)=-15405.950 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=31.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=434.234 E(kin)=49.588 temperature=3.423 | | Etotal =430.786 grad(E)=0.532 E(BOND)=66.741 E(ANGL)=49.407 | | E(DIHE)=72.113 E(IMPR)=13.323 E(VDW )=127.500 E(ELEC)=251.605 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4860 SELRPN: 0 atoms have been selected out of 4860 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00206 -0.02580 0.02910 ang. mom. [amu A/ps] : 15284.44634-235638.42763 44782.10395 kin. ener. [Kcal/mol] : 0.44057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12580 exclusions, 4287 interactions(1-4) and 8293 GB exclusions NBONDS: found 572499 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-674.921 E(kin)=7336.931 temperature=506.463 | | Etotal =-8011.852 grad(E)=34.875 E(BOND)=2211.820 E(ANGL)=2062.139 | | E(DIHE)=2453.432 E(IMPR)=291.656 E(VDW )=265.148 E(ELEC)=-15354.266 | | E(HARM)=0.000 E(CDIH)=27.908 E(NCS )=0.000 E(NOE )=30.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-901.371 E(kin)=7326.606 temperature=505.750 | | Etotal =-8227.977 grad(E)=35.063 E(BOND)=2274.034 E(ANGL)=1978.254 | | E(DIHE)=2311.792 E(IMPR)=277.958 E(VDW )=262.491 E(ELEC)=-15374.016 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=29.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-769.919 E(kin)=7272.253 temperature=501.998 | | Etotal =-8042.172 grad(E)=35.731 E(BOND)=2334.247 E(ANGL)=2041.473 | | E(DIHE)=2357.375 E(IMPR)=275.969 E(VDW )=280.432 E(ELEC)=-15380.903 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=31.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.804 E(kin)=57.464 temperature=3.967 | | Etotal =99.008 grad(E)=0.501 E(BOND)=41.662 E(ANGL)=48.813 | | E(DIHE)=39.734 E(IMPR)=12.339 E(VDW )=17.835 E(ELEC)=28.556 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-954.489 E(kin)=7253.555 temperature=500.707 | | Etotal =-8208.043 grad(E)=35.830 E(BOND)=2297.446 E(ANGL)=2078.242 | | E(DIHE)=2286.403 E(IMPR)=246.171 E(VDW )=150.438 E(ELEC)=-15320.392 | | E(HARM)=0.000 E(CDIH)=20.809 E(NCS )=0.000 E(NOE )=32.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-886.705 E(kin)=7251.551 temperature=500.569 | | Etotal =-8138.256 grad(E)=35.471 E(BOND)=2306.918 E(ANGL)=2045.737 | | E(DIHE)=2299.512 E(IMPR)=262.081 E(VDW )=228.798 E(ELEC)=-15331.764 | | E(HARM)=0.000 E(CDIH)=19.079 E(NCS )=0.000 E(NOE )=31.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.785 E(kin)=60.425 temperature=4.171 | | Etotal =76.592 grad(E)=0.495 E(BOND)=46.899 E(ANGL)=48.857 | | E(DIHE)=9.482 E(IMPR)=15.055 E(VDW )=55.039 E(ELEC)=31.750 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-828.312 E(kin)=7261.902 temperature=501.283 | | Etotal =-8090.214 grad(E)=35.601 E(BOND)=2320.583 E(ANGL)=2043.605 | | E(DIHE)=2328.444 E(IMPR)=269.025 E(VDW )=254.615 E(ELEC)=-15356.333 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=31.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.195 E(kin)=59.865 temperature=4.132 | | Etotal =100.710 grad(E)=0.515 E(BOND)=46.415 E(ANGL)=48.882 | | E(DIHE)=40.883 E(IMPR)=15.417 E(VDW )=48.376 E(ELEC)=38.928 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-996.411 E(kin)=7270.090 temperature=501.849 | | Etotal =-8266.501 grad(E)=35.573 E(BOND)=2282.108 E(ANGL)=2055.512 | | E(DIHE)=2294.584 E(IMPR)=264.336 E(VDW )=181.303 E(ELEC)=-15401.860 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=36.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-947.821 E(kin)=7248.525 temperature=500.360 | | Etotal =-8196.346 grad(E)=35.434 E(BOND)=2302.872 E(ANGL)=2067.999 | | E(DIHE)=2299.936 E(IMPR)=262.221 E(VDW )=241.807 E(ELEC)=-15420.108 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=34.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.356 E(kin)=47.669 temperature=3.291 | | Etotal =53.557 grad(E)=0.312 E(BOND)=32.365 E(ANGL)=50.587 | | E(DIHE)=9.673 E(IMPR)=9.107 E(VDW )=51.483 E(ELEC)=70.342 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-868.148 E(kin)=7257.443 temperature=500.976 | | Etotal =-8125.591 grad(E)=35.546 E(BOND)=2314.679 E(ANGL)=2051.736 | | E(DIHE)=2318.941 E(IMPR)=266.757 E(VDW )=250.345 E(ELEC)=-15377.592 | | E(HARM)=0.000 E(CDIH)=17.215 E(NCS )=0.000 E(NOE )=32.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.955 E(kin)=56.448 temperature=3.897 | | Etotal =101.098 grad(E)=0.464 E(BOND)=43.071 E(ANGL)=50.776 | | E(DIHE)=36.415 E(IMPR)=14.014 E(VDW )=49.800 E(ELEC)=59.695 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1020.904 E(kin)=7178.546 temperature=495.529 | | Etotal =-8199.450 grad(E)=35.225 E(BOND)=2288.052 E(ANGL)=2009.125 | | E(DIHE)=2311.590 E(IMPR)=260.700 E(VDW )=358.522 E(ELEC)=-15472.776 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=24.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1000.708 E(kin)=7242.341 temperature=499.933 | | Etotal =-8243.049 grad(E)=35.396 E(BOND)=2304.351 E(ANGL)=2033.231 | | E(DIHE)=2302.434 E(IMPR)=271.477 E(VDW )=279.072 E(ELEC)=-15478.977 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=26.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.475 E(kin)=43.275 temperature=2.987 | | Etotal =49.687 grad(E)=0.267 E(BOND)=26.915 E(ANGL)=50.132 | | E(DIHE)=8.660 E(IMPR)=5.085 E(VDW )=60.508 E(ELEC)=60.052 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=7.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-901.288 E(kin)=7253.668 temperature=500.715 | | Etotal =-8154.956 grad(E)=35.508 E(BOND)=2312.097 E(ANGL)=2047.110 | | E(DIHE)=2314.814 E(IMPR)=267.937 E(VDW )=257.527 E(ELEC)=-15402.938 | | E(HARM)=0.000 E(CDIH)=17.523 E(NCS )=0.000 E(NOE )=30.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.194 E(kin)=53.858 temperature=3.718 | | Etotal =104.258 grad(E)=0.428 E(BOND)=39.905 E(ANGL)=51.246 | | E(DIHE)=32.625 E(IMPR)=12.567 E(VDW )=54.130 E(ELEC)=74.172 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.00927 0.05613 -0.01499 ang. mom. [amu A/ps] : 58687.56652-333379.78995-240735.81488 kin. ener. [Kcal/mol] : 1.00503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1268.458 E(kin)=6813.645 temperature=470.340 | | Etotal =-8082.102 grad(E)=34.734 E(BOND)=2244.477 E(ANGL)=2065.768 | | E(DIHE)=2311.590 E(IMPR)=364.980 E(VDW )=358.522 E(ELEC)=-15472.776 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=24.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1567.231 E(kin)=6927.648 temperature=478.210 | | Etotal =-8494.878 grad(E)=34.605 E(BOND)=2267.576 E(ANGL)=1962.948 | | E(DIHE)=2276.589 E(IMPR)=296.156 E(VDW )=219.946 E(ELEC)=-15560.874 | | E(HARM)=0.000 E(CDIH)=12.408 E(NCS )=0.000 E(NOE )=30.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1405.731 E(kin)=6921.465 temperature=477.783 | | Etotal =-8327.196 grad(E)=34.550 E(BOND)=2227.420 E(ANGL)=1978.336 | | E(DIHE)=2304.680 E(IMPR)=318.529 E(VDW )=308.370 E(ELEC)=-15508.379 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=26.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.080 E(kin)=45.931 temperature=3.171 | | Etotal =109.386 grad(E)=0.184 E(BOND)=39.310 E(ANGL)=27.461 | | E(DIHE)=11.707 E(IMPR)=19.130 E(VDW )=73.568 E(ELEC)=29.759 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1627.648 E(kin)=6938.496 temperature=478.959 | | Etotal =-8566.143 grad(E)=34.237 E(BOND)=2207.223 E(ANGL)=1955.605 | | E(DIHE)=2277.506 E(IMPR)=279.913 E(VDW )=317.731 E(ELEC)=-15658.885 | | E(HARM)=0.000 E(CDIH)=20.690 E(NCS )=0.000 E(NOE )=34.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.720 E(kin)=6887.714 temperature=475.453 | | Etotal =-8517.433 grad(E)=34.266 E(BOND)=2186.593 E(ANGL)=1983.192 | | E(DIHE)=2281.976 E(IMPR)=294.470 E(VDW )=269.885 E(ELEC)=-15582.552 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=33.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.570 E(kin)=39.709 temperature=2.741 | | Etotal =41.853 grad(E)=0.130 E(BOND)=30.026 E(ANGL)=33.480 | | E(DIHE)=7.786 E(IMPR)=9.896 E(VDW )=34.283 E(ELEC)=30.789 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1517.725 E(kin)=6904.589 temperature=476.618 | | Etotal =-8422.315 grad(E)=34.408 E(BOND)=2207.007 E(ANGL)=1980.764 | | E(DIHE)=2293.328 E(IMPR)=306.499 E(VDW )=289.127 E(ELEC)=-15545.465 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=30.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.269 E(kin)=46.130 temperature=3.184 | | Etotal =126.119 grad(E)=0.213 E(BOND)=40.499 E(ANGL)=30.715 | | E(DIHE)=15.090 E(IMPR)=19.407 E(VDW )=60.532 E(ELEC)=47.877 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1742.447 E(kin)=6831.144 temperature=471.548 | | Etotal =-8573.591 grad(E)=34.602 E(BOND)=2216.793 E(ANGL)=1937.035 | | E(DIHE)=2282.583 E(IMPR)=292.620 E(VDW )=272.901 E(ELEC)=-15614.005 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=28.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.638 E(kin)=6893.342 temperature=475.842 | | Etotal =-8607.979 grad(E)=34.233 E(BOND)=2190.795 E(ANGL)=1916.668 | | E(DIHE)=2270.829 E(IMPR)=285.479 E(VDW )=337.318 E(ELEC)=-15661.250 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=36.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.376 E(kin)=37.970 temperature=2.621 | | Etotal =53.157 grad(E)=0.231 E(BOND)=31.592 E(ANGL)=31.681 | | E(DIHE)=10.469 E(IMPR)=13.570 E(VDW )=29.075 E(ELEC)=33.183 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1583.363 E(kin)=6900.840 temperature=476.359 | | Etotal =-8484.203 grad(E)=34.349 E(BOND)=2201.603 E(ANGL)=1959.399 | | E(DIHE)=2285.828 E(IMPR)=299.492 E(VDW )=305.191 E(ELEC)=-15584.060 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=32.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.620 E(kin)=43.902 temperature=3.030 | | Etotal =138.587 grad(E)=0.234 E(BOND)=38.529 E(ANGL)=43.318 | | E(DIHE)=17.344 E(IMPR)=20.265 E(VDW )=56.926 E(ELEC)=69.816 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=5.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1810.958 E(kin)=6871.594 temperature=474.341 | | Etotal =-8682.552 grad(E)=34.562 E(BOND)=2194.603 E(ANGL)=2006.524 | | E(DIHE)=2306.025 E(IMPR)=290.215 E(VDW )=244.012 E(ELEC)=-15764.182 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.919 E(kin)=6891.282 temperature=475.700 | | Etotal =-8642.201 grad(E)=34.249 E(BOND)=2187.748 E(ANGL)=1936.163 | | E(DIHE)=2308.765 E(IMPR)=283.759 E(VDW )=245.577 E(ELEC)=-15648.548 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=30.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.795 E(kin)=35.362 temperature=2.441 | | Etotal =48.935 grad(E)=0.239 E(BOND)=37.224 E(ANGL)=33.654 | | E(DIHE)=8.255 E(IMPR)=8.805 E(VDW )=16.703 E(ELEC)=56.826 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1625.252 E(kin)=6898.450 temperature=476.195 | | Etotal =-8523.702 grad(E)=34.324 E(BOND)=2198.139 E(ANGL)=1953.590 | | E(DIHE)=2291.562 E(IMPR)=295.559 E(VDW )=290.288 E(ELEC)=-15600.182 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.108 E(kin)=42.134 temperature=2.908 | | Etotal =140.300 grad(E)=0.239 E(BOND)=38.675 E(ANGL)=42.329 | | E(DIHE)=18.474 E(IMPR)=19.334 E(VDW )=56.272 E(ELEC)=72.407 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.03306 0.03969 0.04870 ang. mom. [amu A/ps] : -81998.12914 52560.49680-226774.10191 kin. ener. [Kcal/mol] : 1.46346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1995.578 E(kin)=6554.087 temperature=452.423 | | Etotal =-8549.665 grad(E)=34.144 E(BOND)=2152.452 E(ANGL)=2065.476 | | E(DIHE)=2306.025 E(IMPR)=406.301 E(VDW )=244.012 E(ELEC)=-15764.182 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2368.749 E(kin)=6507.183 temperature=449.186 | | Etotal =-8875.932 grad(E)=33.742 E(BOND)=2156.721 E(ANGL)=1900.168 | | E(DIHE)=2267.427 E(IMPR)=322.725 E(VDW )=308.498 E(ELEC)=-15869.687 | | E(HARM)=0.000 E(CDIH)=8.898 E(NCS )=0.000 E(NOE )=29.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.576 E(kin)=6563.969 temperature=453.106 | | Etotal =-8828.545 grad(E)=33.736 E(BOND)=2132.381 E(ANGL)=1908.682 | | E(DIHE)=2291.222 E(IMPR)=342.042 E(VDW )=240.325 E(ELEC)=-15787.628 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=29.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.773 E(kin)=50.456 temperature=3.483 | | Etotal =106.428 grad(E)=0.267 E(BOND)=51.796 E(ANGL)=59.844 | | E(DIHE)=14.112 E(IMPR)=22.492 E(VDW )=39.015 E(ELEC)=28.025 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=1.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2551.561 E(kin)=6533.839 temperature=451.026 | | Etotal =-9085.400 grad(E)=33.304 E(BOND)=2156.699 E(ANGL)=1821.421 | | E(DIHE)=2281.681 E(IMPR)=295.943 E(VDW )=352.579 E(ELEC)=-16041.299 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=34.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.375 E(kin)=6541.665 temperature=451.566 | | Etotal =-9007.040 grad(E)=33.460 E(BOND)=2112.475 E(ANGL)=1863.352 | | E(DIHE)=2276.164 E(IMPR)=319.799 E(VDW )=336.984 E(ELEC)=-15958.842 | | E(HARM)=0.000 E(CDIH)=16.097 E(NCS )=0.000 E(NOE )=26.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.719 E(kin)=44.350 temperature=3.061 | | Etotal =83.742 grad(E)=0.274 E(BOND)=48.495 E(ANGL)=32.186 | | E(DIHE)=11.560 E(IMPR)=17.717 E(VDW )=26.363 E(ELEC)=51.987 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=3.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2364.975 E(kin)=6552.817 temperature=452.336 | | Etotal =-8917.793 grad(E)=33.598 E(BOND)=2122.428 E(ANGL)=1886.017 | | E(DIHE)=2283.693 E(IMPR)=330.920 E(VDW )=288.655 E(ELEC)=-15873.235 | | E(HARM)=0.000 E(CDIH)=15.687 E(NCS )=0.000 E(NOE )=28.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.621 E(kin)=48.793 temperature=3.368 | | Etotal =130.900 grad(E)=0.304 E(BOND)=51.150 E(ANGL)=53.126 | | E(DIHE)=14.936 E(IMPR)=23.100 E(VDW )=58.688 E(ELEC)=95.250 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2643.801 E(kin)=6506.650 temperature=449.149 | | Etotal =-9150.451 grad(E)=33.224 E(BOND)=2161.909 E(ANGL)=1752.513 | | E(DIHE)=2280.869 E(IMPR)=308.575 E(VDW )=402.768 E(ELEC)=-16091.555 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=25.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.018 E(kin)=6530.948 temperature=450.826 | | Etotal =-9131.965 grad(E)=33.264 E(BOND)=2101.926 E(ANGL)=1840.777 | | E(DIHE)=2268.030 E(IMPR)=299.845 E(VDW )=402.099 E(ELEC)=-16089.374 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=30.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.387 E(kin)=42.929 temperature=2.963 | | Etotal =48.720 grad(E)=0.345 E(BOND)=44.116 E(ANGL)=35.342 | | E(DIHE)=8.062 E(IMPR)=11.107 E(VDW )=23.025 E(ELEC)=34.403 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2443.656 E(kin)=6545.527 temperature=451.833 | | Etotal =-8989.184 grad(E)=33.486 E(BOND)=2115.594 E(ANGL)=1870.937 | | E(DIHE)=2278.472 E(IMPR)=320.562 E(VDW )=326.469 E(ELEC)=-15945.281 | | E(HARM)=0.000 E(CDIH)=15.141 E(NCS )=0.000 E(NOE )=28.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.097 E(kin)=48.039 temperature=3.316 | | Etotal =149.692 grad(E)=0.355 E(BOND)=49.864 E(ANGL)=52.466 | | E(DIHE)=14.997 E(IMPR)=24.728 E(VDW )=73.026 E(ELEC)=129.708 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=3.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2632.219 E(kin)=6504.218 temperature=448.981 | | Etotal =-9136.437 grad(E)=33.088 E(BOND)=2100.849 E(ANGL)=1809.837 | | E(DIHE)=2264.735 E(IMPR)=316.284 E(VDW )=388.838 E(ELEC)=-16059.297 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=30.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.705 E(kin)=6516.397 temperature=449.822 | | Etotal =-9124.102 grad(E)=33.290 E(BOND)=2108.424 E(ANGL)=1833.764 | | E(DIHE)=2274.112 E(IMPR)=315.732 E(VDW )=369.221 E(ELEC)=-16073.486 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=33.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.443 E(kin)=42.472 temperature=2.932 | | Etotal =45.902 grad(E)=0.345 E(BOND)=37.698 E(ANGL)=33.106 | | E(DIHE)=9.458 E(IMPR)=11.198 E(VDW )=28.531 E(ELEC)=36.887 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2484.668 E(kin)=6538.245 temperature=451.330 | | Etotal =-9022.913 grad(E)=33.437 E(BOND)=2113.801 E(ANGL)=1861.644 | | E(DIHE)=2277.382 E(IMPR)=319.354 E(VDW )=337.157 E(ELEC)=-15977.332 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=30.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.273 E(kin)=48.383 temperature=3.340 | | Etotal =144.034 grad(E)=0.363 E(BOND)=47.220 E(ANGL)=50.967 | | E(DIHE)=13.950 E(IMPR)=22.233 E(VDW )=67.423 E(ELEC)=126.650 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.05983 0.00742 -0.02169 ang. mom. [amu A/ps] : -30029.61680-100497.28268-220417.01053 kin. ener. [Kcal/mol] : 1.19215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2803.595 E(kin)=6190.749 temperature=427.342 | | Etotal =-8994.344 grad(E)=32.767 E(BOND)=2062.589 E(ANGL)=1863.678 | | E(DIHE)=2264.735 E(IMPR)=442.797 E(VDW )=388.838 E(ELEC)=-16059.297 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=30.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3118.597 E(kin)=6159.421 temperature=425.180 | | Etotal =-9278.018 grad(E)=32.547 E(BOND)=2111.612 E(ANGL)=1736.158 | | E(DIHE)=2281.717 E(IMPR)=368.658 E(VDW )=355.616 E(ELEC)=-16174.129 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=25.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3006.075 E(kin)=6195.263 temperature=427.654 | | Etotal =-9201.338 grad(E)=32.707 E(BOND)=2033.775 E(ANGL)=1815.597 | | E(DIHE)=2277.082 E(IMPR)=368.371 E(VDW )=332.751 E(ELEC)=-16073.102 | | E(HARM)=0.000 E(CDIH)=15.753 E(NCS )=0.000 E(NOE )=28.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.565 E(kin)=47.684 temperature=3.292 | | Etotal =97.772 grad(E)=0.259 E(BOND)=37.132 E(ANGL)=46.445 | | E(DIHE)=7.634 E(IMPR)=26.901 E(VDW )=20.032 E(ELEC)=42.650 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3284.142 E(kin)=6153.595 temperature=424.778 | | Etotal =-9437.737 grad(E)=32.321 E(BOND)=2071.022 E(ANGL)=1774.506 | | E(DIHE)=2287.444 E(IMPR)=321.190 E(VDW )=405.823 E(ELEC)=-16343.640 | | E(HARM)=0.000 E(CDIH)=19.121 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3226.250 E(kin)=6176.651 temperature=426.369 | | Etotal =-9402.901 grad(E)=32.405 E(BOND)=2015.175 E(ANGL)=1771.300 | | E(DIHE)=2284.717 E(IMPR)=325.368 E(VDW )=410.541 E(ELEC)=-16258.228 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=31.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.248 E(kin)=47.953 temperature=3.310 | | Etotal =70.137 grad(E)=0.222 E(BOND)=38.995 E(ANGL)=35.811 | | E(DIHE)=10.268 E(IMPR)=10.358 E(VDW )=15.782 E(ELEC)=52.687 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=8.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3116.162 E(kin)=6185.957 temperature=427.012 | | Etotal =-9302.119 grad(E)=32.556 E(BOND)=2024.475 E(ANGL)=1793.448 | | E(DIHE)=2280.899 E(IMPR)=346.869 E(VDW )=371.646 E(ELEC)=-16165.665 | | E(HARM)=0.000 E(CDIH)=15.995 E(NCS )=0.000 E(NOE )=30.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.538 E(kin)=48.716 temperature=3.363 | | Etotal =131.895 grad(E)=0.284 E(BOND)=39.194 E(ANGL)=47.014 | | E(DIHE)=9.820 E(IMPR)=29.627 E(VDW )=42.872 E(ELEC)=104.237 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3325.486 E(kin)=6197.058 temperature=427.778 | | Etotal =-9522.544 grad(E)=32.127 E(BOND)=2040.788 E(ANGL)=1735.154 | | E(DIHE)=2282.124 E(IMPR)=339.546 E(VDW )=394.774 E(ELEC)=-16361.473 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=29.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3357.050 E(kin)=6163.037 temperature=425.430 | | Etotal =-9520.087 grad(E)=32.236 E(BOND)=2006.932 E(ANGL)=1744.491 | | E(DIHE)=2286.425 E(IMPR)=332.373 E(VDW )=408.319 E(ELEC)=-16340.630 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=28.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.731 E(kin)=42.687 temperature=2.947 | | Etotal =43.742 grad(E)=0.215 E(BOND)=37.600 E(ANGL)=26.907 | | E(DIHE)=4.994 E(IMPR)=9.822 E(VDW )=31.580 E(ELEC)=29.353 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3196.458 E(kin)=6178.317 temperature=426.484 | | Etotal =-9374.775 grad(E)=32.449 E(BOND)=2018.627 E(ANGL)=1777.129 | | E(DIHE)=2282.741 E(IMPR)=342.037 E(VDW )=383.870 E(ELEC)=-16223.987 | | E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=29.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.117 E(kin)=48.024 temperature=3.315 | | Etotal =150.973 grad(E)=0.303 E(BOND)=39.544 E(ANGL)=47.408 | | E(DIHE)=8.910 E(IMPR)=25.769 E(VDW )=43.089 E(ELEC)=119.723 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3334.596 E(kin)=6112.991 temperature=421.975 | | Etotal =-9447.586 grad(E)=32.665 E(BOND)=2047.099 E(ANGL)=1751.362 | | E(DIHE)=2263.508 E(IMPR)=346.193 E(VDW )=405.189 E(ELEC)=-16309.886 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3371.631 E(kin)=6157.023 temperature=425.014 | | Etotal =-9528.654 grad(E)=32.217 E(BOND)=2008.659 E(ANGL)=1739.175 | | E(DIHE)=2275.071 E(IMPR)=342.616 E(VDW )=367.752 E(ELEC)=-16302.580 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.425 E(kin)=29.364 temperature=2.027 | | Etotal =32.535 grad(E)=0.144 E(BOND)=43.337 E(ANGL)=31.547 | | E(DIHE)=9.740 E(IMPR)=13.398 E(VDW )=17.038 E(ELEC)=19.297 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3240.251 E(kin)=6172.993 temperature=426.117 | | Etotal =-9413.245 grad(E)=32.391 E(BOND)=2016.135 E(ANGL)=1767.641 | | E(DIHE)=2280.824 E(IMPR)=342.182 E(VDW )=379.841 E(ELEC)=-16243.635 | | E(HARM)=0.000 E(CDIH)=14.298 E(NCS )=0.000 E(NOE )=29.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.634 E(kin)=45.059 temperature=3.110 | | Etotal =147.645 grad(E)=0.290 E(BOND)=40.755 E(ANGL)=46.952 | | E(DIHE)=9.710 E(IMPR)=23.302 E(VDW )=38.907 E(ELEC)=109.551 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.04604 0.01719 -0.01471 ang. mom. [amu A/ps] : 87056.68369 38265.55622 79980.95934 kin. ener. [Kcal/mol] : 0.76412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3533.079 E(kin)=5762.987 temperature=397.814 | | Etotal =-9296.067 grad(E)=32.434 E(BOND)=2008.763 E(ANGL)=1802.740 | | E(DIHE)=2263.508 E(IMPR)=484.670 E(VDW )=405.189 E(ELEC)=-16309.886 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4051.126 E(kin)=5813.371 temperature=401.292 | | Etotal =-9864.498 grad(E)=31.354 E(BOND)=1949.042 E(ANGL)=1652.019 | | E(DIHE)=2284.087 E(IMPR)=362.674 E(VDW )=415.029 E(ELEC)=-16568.852 | | E(HARM)=0.000 E(CDIH)=22.752 E(NCS )=0.000 E(NOE )=18.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3816.853 E(kin)=5859.130 temperature=404.451 | | Etotal =-9675.983 grad(E)=31.549 E(BOND)=1946.799 E(ANGL)=1689.798 | | E(DIHE)=2284.794 E(IMPR)=385.462 E(VDW )=402.698 E(ELEC)=-16427.934 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=28.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.728 E(kin)=38.774 temperature=2.677 | | Etotal =154.390 grad(E)=0.388 E(BOND)=34.033 E(ANGL)=37.850 | | E(DIHE)=10.119 E(IMPR)=29.232 E(VDW )=7.715 E(ELEC)=94.381 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4211.495 E(kin)=5833.921 temperature=402.711 | | Etotal =-10045.416 grad(E)=30.979 E(BOND)=1933.554 E(ANGL)=1671.734 | | E(DIHE)=2270.059 E(IMPR)=328.721 E(VDW )=512.340 E(ELEC)=-16807.513 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=37.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4142.446 E(kin)=5814.270 temperature=401.354 | | Etotal =-9956.716 grad(E)=31.184 E(BOND)=1912.180 E(ANGL)=1653.417 | | E(DIHE)=2274.807 E(IMPR)=348.160 E(VDW )=431.082 E(ELEC)=-16619.435 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.156 E(kin)=40.414 temperature=2.790 | | Etotal =67.050 grad(E)=0.302 E(BOND)=23.380 E(ANGL)=32.014 | | E(DIHE)=6.628 E(IMPR)=15.220 E(VDW )=48.771 E(ELEC)=84.088 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3979.649 E(kin)=5836.700 temperature=402.903 | | Etotal =-9816.350 grad(E)=31.366 E(BOND)=1929.490 E(ANGL)=1671.607 | | E(DIHE)=2279.800 E(IMPR)=366.811 E(VDW )=416.890 E(ELEC)=-16523.685 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.012 E(kin)=45.513 temperature=3.142 | | Etotal =184.034 grad(E)=0.393 E(BOND)=33.942 E(ANGL)=39.492 | | E(DIHE)=9.904 E(IMPR)=29.849 E(VDW )=37.689 E(ELEC)=130.987 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4233.286 E(kin)=5821.947 temperature=401.884 | | Etotal =-10055.233 grad(E)=30.762 E(BOND)=1899.159 E(ANGL)=1589.831 | | E(DIHE)=2259.290 E(IMPR)=343.692 E(VDW )=501.257 E(ELEC)=-16705.527 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=39.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4247.955 E(kin)=5796.089 temperature=400.099 | | Etotal =-10044.044 grad(E)=31.102 E(BOND)=1910.686 E(ANGL)=1656.116 | | E(DIHE)=2268.420 E(IMPR)=338.459 E(VDW )=534.433 E(ELEC)=-16800.315 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=35.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.174 E(kin)=44.737 temperature=3.088 | | Etotal =46.273 grad(E)=0.373 E(BOND)=26.609 E(ANGL)=35.186 | | E(DIHE)=8.690 E(IMPR)=7.688 E(VDW )=28.277 E(ELEC)=40.892 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4069.085 E(kin)=5823.163 temperature=401.968 | | Etotal =-9892.248 grad(E)=31.278 E(BOND)=1923.222 E(ANGL)=1666.444 | | E(DIHE)=2276.007 E(IMPR)=357.360 E(VDW )=456.071 E(ELEC)=-16615.895 | | E(HARM)=0.000 E(CDIH)=13.402 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.738 E(kin)=49.139 temperature=3.392 | | Etotal =186.585 grad(E)=0.406 E(BOND)=32.903 E(ANGL)=38.804 | | E(DIHE)=10.925 E(IMPR)=28.148 E(VDW )=65.451 E(ELEC)=170.297 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4276.689 E(kin)=5773.636 temperature=398.549 | | Etotal =-10050.325 grad(E)=30.889 E(BOND)=1914.466 E(ANGL)=1631.585 | | E(DIHE)=2278.761 E(IMPR)=341.877 E(VDW )=408.285 E(ELEC)=-16660.549 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=20.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4246.808 E(kin)=5799.809 temperature=400.356 | | Etotal =-10046.617 grad(E)=31.079 E(BOND)=1903.266 E(ANGL)=1639.237 | | E(DIHE)=2280.568 E(IMPR)=342.053 E(VDW )=444.946 E(ELEC)=-16696.989 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=27.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.170 E(kin)=39.066 temperature=2.697 | | Etotal =52.149 grad(E)=0.271 E(BOND)=29.199 E(ANGL)=27.037 | | E(DIHE)=7.028 E(IMPR)=10.936 E(VDW )=29.141 E(ELEC)=30.621 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4113.515 E(kin)=5817.325 temperature=401.565 | | Etotal =-9930.840 grad(E)=31.228 E(BOND)=1918.233 E(ANGL)=1659.642 | | E(DIHE)=2277.147 E(IMPR)=353.533 E(VDW )=453.290 E(ELEC)=-16636.169 | | E(HARM)=0.000 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=30.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.349 E(kin)=47.904 temperature=3.307 | | Etotal =176.800 grad(E)=0.386 E(BOND)=33.163 E(ANGL)=38.090 | | E(DIHE)=10.284 E(IMPR)=25.847 E(VDW )=58.723 E(ELEC)=152.376 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.02409 0.04059 0.08226 ang. mom. [amu A/ps] : -63010.56905 118622.13550-108159.05834 kin. ener. [Kcal/mol] : 2.61165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4338.382 E(kin)=5564.004 temperature=384.079 | | Etotal =-9902.386 grad(E)=30.730 E(BOND)=1878.463 E(ANGL)=1678.775 | | E(DIHE)=2278.761 E(IMPR)=478.628 E(VDW )=408.285 E(ELEC)=-16660.549 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=20.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4813.428 E(kin)=5457.540 temperature=376.730 | | Etotal =-10270.968 grad(E)=30.018 E(BOND)=1811.391 E(ANGL)=1557.835 | | E(DIHE)=2266.471 E(IMPR)=345.140 E(VDW )=438.517 E(ELEC)=-16742.066 | | E(HARM)=0.000 E(CDIH)=18.892 E(NCS )=0.000 E(NOE )=32.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4674.466 E(kin)=5488.619 temperature=378.875 | | Etotal =-10163.085 grad(E)=30.328 E(BOND)=1856.253 E(ANGL)=1595.390 | | E(DIHE)=2277.264 E(IMPR)=368.322 E(VDW )=389.327 E(ELEC)=-16692.218 | | E(HARM)=0.000 E(CDIH)=14.667 E(NCS )=0.000 E(NOE )=27.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.258 E(kin)=47.880 temperature=3.305 | | Etotal =106.493 grad(E)=0.261 E(BOND)=31.361 E(ANGL)=36.620 | | E(DIHE)=9.612 E(IMPR)=39.968 E(VDW )=26.741 E(ELEC)=24.783 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4951.287 E(kin)=5398.786 temperature=372.674 | | Etotal =-10350.072 grad(E)=30.016 E(BOND)=1852.747 E(ANGL)=1559.507 | | E(DIHE)=2272.392 E(IMPR)=364.876 E(VDW )=540.347 E(ELEC)=-16997.006 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=43.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4922.424 E(kin)=5448.681 temperature=376.118 | | Etotal =-10371.106 grad(E)=29.974 E(BOND)=1833.972 E(ANGL)=1537.962 | | E(DIHE)=2273.776 E(IMPR)=349.240 E(VDW )=503.743 E(ELEC)=-16921.078 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=37.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.850 E(kin)=35.007 temperature=2.417 | | Etotal =41.334 grad(E)=0.213 E(BOND)=32.535 E(ANGL)=23.173 | | E(DIHE)=7.466 E(IMPR)=8.962 E(VDW )=38.614 E(ELEC)=60.442 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4798.445 E(kin)=5468.650 temperature=377.497 | | Etotal =-10267.095 grad(E)=30.151 E(BOND)=1845.112 E(ANGL)=1566.676 | | E(DIHE)=2275.520 E(IMPR)=358.781 E(VDW )=446.535 E(ELEC)=-16806.648 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=32.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.350 E(kin)=46.452 temperature=3.207 | | Etotal =131.692 grad(E)=0.297 E(BOND)=33.840 E(ANGL)=41.994 | | E(DIHE)=8.781 E(IMPR)=30.494 E(VDW )=66.150 E(ELEC)=123.401 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5074.671 E(kin)=5444.238 temperature=375.811 | | Etotal =-10518.909 grad(E)=29.734 E(BOND)=1822.760 E(ANGL)=1496.660 | | E(DIHE)=2265.109 E(IMPR)=326.941 E(VDW )=550.373 E(ELEC)=-17021.192 | | E(HARM)=0.000 E(CDIH)=13.505 E(NCS )=0.000 E(NOE )=26.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4998.596 E(kin)=5448.067 temperature=376.076 | | Etotal =-10446.662 grad(E)=29.886 E(BOND)=1827.037 E(ANGL)=1536.428 | | E(DIHE)=2279.124 E(IMPR)=334.059 E(VDW )=568.130 E(ELEC)=-17030.292 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=28.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.260 E(kin)=34.005 temperature=2.347 | | Etotal =64.095 grad(E)=0.229 E(BOND)=30.638 E(ANGL)=21.298 | | E(DIHE)=8.447 E(IMPR)=9.051 E(VDW )=20.695 E(ELEC)=40.144 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4865.162 E(kin)=5461.789 temperature=377.023 | | Etotal =-10326.951 grad(E)=30.063 E(BOND)=1839.087 E(ANGL)=1556.594 | | E(DIHE)=2276.721 E(IMPR)=350.540 E(VDW )=487.067 E(ELEC)=-16881.196 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=31.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.243 E(kin)=43.796 temperature=3.023 | | Etotal =141.763 grad(E)=0.303 E(BOND)=33.896 E(ANGL)=39.118 | | E(DIHE)=8.836 E(IMPR)=27.983 E(VDW )=79.659 E(ELEC)=147.661 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5018.306 E(kin)=5438.530 temperature=375.417 | | Etotal =-10456.836 grad(E)=29.715 E(BOND)=1843.096 E(ANGL)=1515.495 | | E(DIHE)=2289.857 E(IMPR)=328.152 E(VDW )=536.401 E(ELEC)=-17009.924 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=30.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5022.998 E(kin)=5425.616 temperature=374.526 | | Etotal =-10448.615 grad(E)=29.830 E(BOND)=1819.311 E(ANGL)=1514.993 | | E(DIHE)=2273.022 E(IMPR)=323.494 E(VDW )=533.485 E(ELEC)=-16950.535 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=26.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.014 E(kin)=34.282 temperature=2.366 | | Etotal =41.991 grad(E)=0.117 E(BOND)=23.964 E(ANGL)=24.032 | | E(DIHE)=12.561 E(IMPR)=14.162 E(VDW )=25.230 E(ELEC)=20.508 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4904.621 E(kin)=5452.746 temperature=376.399 | | Etotal =-10357.367 grad(E)=30.005 E(BOND)=1834.143 E(ANGL)=1546.194 | | E(DIHE)=2275.796 E(IMPR)=343.779 E(VDW )=498.671 E(ELEC)=-16898.531 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=30.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.328 E(kin)=44.472 temperature=3.070 | | Etotal =135.236 grad(E)=0.287 E(BOND)=32.842 E(ANGL)=40.206 | | E(DIHE)=10.028 E(IMPR)=27.832 E(VDW )=72.954 E(ELEC)=131.756 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00740 0.00650 -0.05829 ang. mom. [amu A/ps] : -10211.41853 118207.12454-150714.26254 kin. ener. [Kcal/mol] : 1.01493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5260.652 E(kin)=5051.585 temperature=348.707 | | Etotal =-10312.237 grad(E)=29.693 E(BOND)=1809.397 E(ANGL)=1562.531 | | E(DIHE)=2289.857 E(IMPR)=459.413 E(VDW )=536.401 E(ELEC)=-17009.924 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=30.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5705.644 E(kin)=5099.072 temperature=351.985 | | Etotal =-10804.716 grad(E)=28.857 E(BOND)=1786.785 E(ANGL)=1432.746 | | E(DIHE)=2305.366 E(IMPR)=321.822 E(VDW )=629.462 E(ELEC)=-17326.737 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=35.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5539.810 E(kin)=5125.367 temperature=353.800 | | Etotal =-10665.177 grad(E)=29.244 E(BOND)=1753.357 E(ANGL)=1463.190 | | E(DIHE)=2291.654 E(IMPR)=355.072 E(VDW )=558.271 E(ELEC)=-17125.454 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=28.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.535 E(kin)=45.961 temperature=3.173 | | Etotal =119.056 grad(E)=0.274 E(BOND)=37.449 E(ANGL)=25.741 | | E(DIHE)=7.323 E(IMPR)=28.155 E(VDW )=48.542 E(ELEC)=111.277 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5794.038 E(kin)=5071.567 temperature=350.086 | | Etotal =-10865.605 grad(E)=28.848 E(BOND)=1768.783 E(ANGL)=1406.936 | | E(DIHE)=2288.716 E(IMPR)=337.577 E(VDW )=536.377 E(ELEC)=-17245.522 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5778.429 E(kin)=5080.739 temperature=350.719 | | Etotal =-10859.168 grad(E)=28.938 E(BOND)=1729.672 E(ANGL)=1437.891 | | E(DIHE)=2297.335 E(IMPR)=320.146 E(VDW )=559.414 E(ELEC)=-17246.249 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.344 E(kin)=37.543 temperature=2.592 | | Etotal =41.274 grad(E)=0.186 E(BOND)=35.170 E(ANGL)=21.359 | | E(DIHE)=6.300 E(IMPR)=12.112 E(VDW )=37.422 E(ELEC)=34.949 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5659.120 E(kin)=5103.053 temperature=352.260 | | Etotal =-10762.173 grad(E)=29.091 E(BOND)=1741.514 E(ANGL)=1450.540 | | E(DIHE)=2294.495 E(IMPR)=337.609 E(VDW )=558.843 E(ELEC)=-17185.852 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=29.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.161 E(kin)=47.527 temperature=3.281 | | Etotal =131.708 grad(E)=0.280 E(BOND)=38.209 E(ANGL)=26.822 | | E(DIHE)=7.398 E(IMPR)=27.833 E(VDW )=43.344 E(ELEC)=102.225 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5803.654 E(kin)=5064.810 temperature=349.620 | | Etotal =-10868.465 grad(E)=29.163 E(BOND)=1715.763 E(ANGL)=1435.158 | | E(DIHE)=2281.399 E(IMPR)=332.724 E(VDW )=595.968 E(ELEC)=-17267.198 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=27.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5817.894 E(kin)=5071.873 temperature=350.107 | | Etotal =-10889.767 grad(E)=28.848 E(BOND)=1724.553 E(ANGL)=1431.579 | | E(DIHE)=2279.831 E(IMPR)=321.989 E(VDW )=612.369 E(ELEC)=-17304.594 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=34.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.995 E(kin)=30.282 temperature=2.090 | | Etotal =30.068 grad(E)=0.207 E(BOND)=32.391 E(ANGL)=21.660 | | E(DIHE)=8.493 E(IMPR)=8.227 E(VDW )=42.897 E(ELEC)=56.206 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5712.044 E(kin)=5092.660 temperature=351.542 | | Etotal =-10804.704 grad(E)=29.010 E(BOND)=1735.861 E(ANGL)=1444.220 | | E(DIHE)=2289.607 E(IMPR)=332.402 E(VDW )=576.685 E(ELEC)=-17225.432 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=31.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.716 E(kin)=45.029 temperature=3.108 | | Etotal =124.434 grad(E)=0.282 E(BOND)=37.242 E(ANGL)=26.756 | | E(DIHE)=10.407 E(IMPR)=24.356 E(VDW )=50.025 E(ELEC)=105.607 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5881.194 E(kin)=5067.197 temperature=349.785 | | Etotal =-10948.391 grad(E)=29.005 E(BOND)=1716.180 E(ANGL)=1420.622 | | E(DIHE)=2270.160 E(IMPR)=322.920 E(VDW )=524.100 E(ELEC)=-17243.536 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5862.572 E(kin)=5080.519 temperature=350.704 | | Etotal =-10943.091 grad(E)=28.788 E(BOND)=1717.307 E(ANGL)=1411.686 | | E(DIHE)=2283.986 E(IMPR)=318.214 E(VDW )=525.138 E(ELEC)=-17238.106 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=27.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.638 E(kin)=36.462 temperature=2.517 | | Etotal =34.731 grad(E)=0.286 E(BOND)=28.858 E(ANGL)=27.281 | | E(DIHE)=6.740 E(IMPR)=13.968 E(VDW )=33.099 E(ELEC)=38.217 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5749.676 E(kin)=5089.625 temperature=351.333 | | Etotal =-10839.301 grad(E)=28.954 E(BOND)=1731.222 E(ANGL)=1436.086 | | E(DIHE)=2288.202 E(IMPR)=328.855 E(VDW )=563.798 E(ELEC)=-17228.601 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.680 E(kin)=43.367 temperature=2.994 | | Etotal =124.520 grad(E)=0.299 E(BOND)=36.234 E(ANGL)=30.355 | | E(DIHE)=9.926 E(IMPR)=23.053 E(VDW )=51.468 E(ELEC)=93.594 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00512 -0.02764 -0.02563 ang. mom. [amu A/ps] : 125365.61563 27727.77332 41953.41384 kin. ener. [Kcal/mol] : 0.42015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6080.086 E(kin)=4725.352 temperature=326.187 | | Etotal =-10805.438 grad(E)=29.107 E(BOND)=1684.582 E(ANGL)=1466.006 | | E(DIHE)=2270.160 E(IMPR)=452.089 E(VDW )=524.100 E(ELEC)=-17243.536 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6480.065 E(kin)=4721.642 temperature=325.931 | | Etotal =-11201.707 grad(E)=28.092 E(BOND)=1693.187 E(ANGL)=1357.875 | | E(DIHE)=2270.314 E(IMPR)=320.575 E(VDW )=572.065 E(ELEC)=-17465.244 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=33.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6302.231 E(kin)=4756.886 temperature=328.364 | | Etotal =-11059.118 grad(E)=28.454 E(BOND)=1683.572 E(ANGL)=1389.076 | | E(DIHE)=2280.768 E(IMPR)=348.258 E(VDW )=498.772 E(ELEC)=-17306.524 | | E(HARM)=0.000 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=33.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.955 E(kin)=27.865 temperature=1.923 | | Etotal =121.962 grad(E)=0.273 E(BOND)=37.320 E(ANGL)=30.959 | | E(DIHE)=6.410 E(IMPR)=30.768 E(VDW )=50.724 E(ELEC)=103.704 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6693.641 E(kin)=4699.461 temperature=324.400 | | Etotal =-11393.102 grad(E)=27.959 E(BOND)=1683.600 E(ANGL)=1355.109 | | E(DIHE)=2291.881 E(IMPR)=309.897 E(VDW )=603.904 E(ELEC)=-17690.517 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=41.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6607.552 E(kin)=4733.999 temperature=326.784 | | Etotal =-11341.551 grad(E)=27.994 E(BOND)=1653.891 E(ANGL)=1333.503 | | E(DIHE)=2280.543 E(IMPR)=314.013 E(VDW )=582.191 E(ELEC)=-17550.230 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=32.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.167 E(kin)=28.164 temperature=1.944 | | Etotal =63.183 grad(E)=0.166 E(BOND)=36.455 E(ANGL)=20.174 | | E(DIHE)=15.021 E(IMPR)=16.098 E(VDW )=19.210 E(ELEC)=74.980 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6454.892 E(kin)=4745.443 temperature=327.574 | | Etotal =-11200.334 grad(E)=28.224 E(BOND)=1668.732 E(ANGL)=1361.289 | | E(DIHE)=2280.655 E(IMPR)=331.136 E(VDW )=540.481 E(ELEC)=-17428.377 | | E(HARM)=0.000 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=33.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.053 E(kin)=30.262 temperature=2.089 | | Etotal =171.393 grad(E)=0.322 E(BOND)=39.763 E(ANGL)=38.142 | | E(DIHE)=11.549 E(IMPR)=29.935 E(VDW )=56.663 E(ELEC)=151.777 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6725.444 E(kin)=4732.559 temperature=326.685 | | Etotal =-11458.003 grad(E)=27.802 E(BOND)=1701.836 E(ANGL)=1317.091 | | E(DIHE)=2289.710 E(IMPR)=313.684 E(VDW )=613.863 E(ELEC)=-17734.530 | | E(HARM)=0.000 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=29.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6700.671 E(kin)=4712.632 temperature=325.309 | | Etotal =-11413.303 grad(E)=27.844 E(BOND)=1648.960 E(ANGL)=1353.089 | | E(DIHE)=2282.104 E(IMPR)=313.901 E(VDW )=687.442 E(ELEC)=-17744.321 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=33.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.418 E(kin)=28.742 temperature=1.984 | | Etotal =30.126 grad(E)=0.185 E(BOND)=35.528 E(ANGL)=25.242 | | E(DIHE)=7.446 E(IMPR)=15.033 E(VDW )=53.399 E(ELEC)=58.683 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6536.818 E(kin)=4734.506 temperature=326.819 | | Etotal =-11271.324 grad(E)=28.097 E(BOND)=1662.141 E(ANGL)=1358.556 | | E(DIHE)=2281.138 E(IMPR)=325.391 E(VDW )=589.468 E(ELEC)=-17533.692 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=33.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.835 E(kin)=33.543 temperature=2.315 | | Etotal =173.105 grad(E)=0.336 E(BOND)=39.518 E(ANGL)=34.601 | | E(DIHE)=10.386 E(IMPR)=27.180 E(VDW )=88.828 E(ELEC)=196.692 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=3.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6799.171 E(kin)=4672.653 temperature=322.550 | | Etotal =-11471.824 grad(E)=27.730 E(BOND)=1680.450 E(ANGL)=1339.283 | | E(DIHE)=2284.108 E(IMPR)=297.769 E(VDW )=644.462 E(ELEC)=-17753.428 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6774.503 E(kin)=4715.459 temperature=325.504 | | Etotal =-11489.962 grad(E)=27.755 E(BOND)=1634.546 E(ANGL)=1323.427 | | E(DIHE)=2288.523 E(IMPR)=300.611 E(VDW )=634.614 E(ELEC)=-17708.296 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=26.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.510 E(kin)=30.302 temperature=2.092 | | Etotal =30.305 grad(E)=0.190 E(BOND)=31.375 E(ANGL)=16.985 | | E(DIHE)=5.790 E(IMPR)=11.305 E(VDW )=14.806 E(ELEC)=33.555 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6596.239 E(kin)=4729.744 temperature=326.490 | | Etotal =-11325.983 grad(E)=28.012 E(BOND)=1655.242 E(ANGL)=1349.774 | | E(DIHE)=2282.984 E(IMPR)=319.196 E(VDW )=600.755 E(ELEC)=-17577.343 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=31.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.205 E(kin)=33.785 temperature=2.332 | | Etotal =177.951 grad(E)=0.340 E(BOND)=39.499 E(ANGL)=34.661 | | E(DIHE)=9.975 E(IMPR)=26.479 E(VDW )=79.717 E(ELEC)=187.119 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.01618 -0.00594 -0.02105 ang. mom. [amu A/ps] :-151096.75909 -47309.85604 37870.27459 kin. ener. [Kcal/mol] : 0.21496 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6985.809 E(kin)=4354.564 temperature=300.592 | | Etotal =-11340.373 grad(E)=27.966 E(BOND)=1651.193 E(ANGL)=1383.704 | | E(DIHE)=2284.108 E(IMPR)=414.056 E(VDW )=644.462 E(ELEC)=-17753.428 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7421.725 E(kin)=4341.185 temperature=299.669 | | Etotal =-11762.910 grad(E)=26.932 E(BOND)=1607.369 E(ANGL)=1291.806 | | E(DIHE)=2288.614 E(IMPR)=282.735 E(VDW )=684.492 E(ELEC)=-17952.151 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7282.801 E(kin)=4398.999 temperature=303.659 | | Etotal =-11681.800 grad(E)=26.985 E(BOND)=1571.041 E(ANGL)=1283.255 | | E(DIHE)=2287.807 E(IMPR)=302.558 E(VDW )=627.000 E(ELEC)=-17794.925 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.487 E(kin)=47.083 temperature=3.250 | | Etotal =104.918 grad(E)=0.326 E(BOND)=31.466 E(ANGL)=33.186 | | E(DIHE)=6.373 E(IMPR)=25.762 E(VDW )=23.979 E(ELEC)=67.361 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=3.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7514.726 E(kin)=4356.880 temperature=300.752 | | Etotal =-11871.607 grad(E)=26.646 E(BOND)=1634.801 E(ANGL)=1234.875 | | E(DIHE)=2289.658 E(IMPR)=278.367 E(VDW )=778.346 E(ELEC)=-18134.135 | | E(HARM)=0.000 E(CDIH)=15.063 E(NCS )=0.000 E(NOE )=31.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7469.822 E(kin)=4357.344 temperature=300.784 | | Etotal =-11827.166 grad(E)=26.696 E(BOND)=1564.726 E(ANGL)=1264.546 | | E(DIHE)=2291.315 E(IMPR)=286.927 E(VDW )=754.929 E(ELEC)=-18036.034 | | E(HARM)=0.000 E(CDIH)=13.398 E(NCS )=0.000 E(NOE )=33.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.295 E(kin)=24.939 temperature=1.722 | | Etotal =36.118 grad(E)=0.174 E(BOND)=36.456 E(ANGL)=17.333 | | E(DIHE)=8.009 E(IMPR)=10.773 E(VDW )=45.304 E(ELEC)=69.145 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7376.312 E(kin)=4378.172 temperature=302.222 | | Etotal =-11754.483 grad(E)=26.840 E(BOND)=1567.883 E(ANGL)=1273.900 | | E(DIHE)=2289.561 E(IMPR)=294.743 E(VDW )=690.964 E(ELEC)=-17915.479 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=31.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.261 E(kin)=43.049 temperature=2.972 | | Etotal =106.953 grad(E)=0.299 E(BOND)=34.199 E(ANGL)=28.078 | | E(DIHE)=7.447 E(IMPR)=21.236 E(VDW )=73.520 E(ELEC)=138.538 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7644.431 E(kin)=4345.875 temperature=299.992 | | Etotal =-11990.307 grad(E)=26.247 E(BOND)=1558.245 E(ANGL)=1259.016 | | E(DIHE)=2268.966 E(IMPR)=271.547 E(VDW )=729.058 E(ELEC)=-18123.750 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=33.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7587.033 E(kin)=4361.160 temperature=301.047 | | Etotal =-11948.193 grad(E)=26.520 E(BOND)=1543.771 E(ANGL)=1248.227 | | E(DIHE)=2280.325 E(IMPR)=282.697 E(VDW )=753.439 E(ELEC)=-18103.271 | | E(HARM)=0.000 E(CDIH)=13.288 E(NCS )=0.000 E(NOE )=33.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.781 E(kin)=28.041 temperature=1.936 | | Etotal =52.762 grad(E)=0.212 E(BOND)=35.216 E(ANGL)=18.474 | | E(DIHE)=9.213 E(IMPR)=10.880 E(VDW )=20.990 E(ELEC)=43.988 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7446.552 E(kin)=4372.501 temperature=301.830 | | Etotal =-11819.053 grad(E)=26.734 E(BOND)=1559.846 E(ANGL)=1265.343 | | E(DIHE)=2286.482 E(IMPR)=290.727 E(VDW )=711.789 E(ELEC)=-17978.077 | | E(HARM)=0.000 E(CDIH)=12.975 E(NCS )=0.000 E(NOE )=31.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.592 E(kin)=39.520 temperature=2.728 | | Etotal =129.971 grad(E)=0.312 E(BOND)=36.363 E(ANGL)=28.032 | | E(DIHE)=9.177 E(IMPR)=19.296 E(VDW )=67.954 E(ELEC)=145.866 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7671.103 E(kin)=4302.971 temperature=297.031 | | Etotal =-11974.074 grad(E)=26.312 E(BOND)=1569.964 E(ANGL)=1240.832 | | E(DIHE)=2288.241 E(IMPR)=268.510 E(VDW )=703.536 E(ELEC)=-18089.837 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7670.778 E(kin)=4348.273 temperature=300.158 | | Etotal =-12019.051 grad(E)=26.411 E(BOND)=1534.632 E(ANGL)=1252.813 | | E(DIHE)=2266.375 E(IMPR)=275.040 E(VDW )=700.370 E(ELEC)=-18093.371 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=31.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.300 E(kin)=31.550 temperature=2.178 | | Etotal =31.305 grad(E)=0.149 E(BOND)=41.817 E(ANGL)=16.091 | | E(DIHE)=10.842 E(IMPR)=10.130 E(VDW )=9.880 E(ELEC)=28.834 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=2.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7502.608 E(kin)=4366.444 temperature=301.412 | | Etotal =-11869.053 grad(E)=26.653 E(BOND)=1553.542 E(ANGL)=1262.210 | | E(DIHE)=2281.456 E(IMPR)=286.805 E(VDW )=708.935 E(ELEC)=-18006.900 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=31.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.820 E(kin)=39.119 temperature=2.700 | | Etotal =142.878 grad(E)=0.313 E(BOND)=39.346 E(ANGL)=26.144 | | E(DIHE)=12.975 E(IMPR)=18.736 E(VDW )=59.263 E(ELEC)=136.594 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.02260 0.05991 0.02868 ang. mom. [amu A/ps] : 41777.46439 15826.38027 67565.41240 kin. ener. [Kcal/mol] : 1.42924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7884.767 E(kin)=3987.992 temperature=275.288 | | Etotal =-11872.759 grad(E)=26.685 E(BOND)=1543.746 E(ANGL)=1281.688 | | E(DIHE)=2288.241 E(IMPR)=355.186 E(VDW )=703.536 E(ELEC)=-18089.837 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8275.501 E(kin)=4049.214 temperature=279.514 | | Etotal =-12324.714 grad(E)=25.651 E(BOND)=1472.828 E(ANGL)=1202.308 | | E(DIHE)=2285.009 E(IMPR)=273.090 E(VDW )=721.938 E(ELEC)=-18320.445 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=32.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8113.271 E(kin)=4032.718 temperature=278.375 | | Etotal =-12145.989 grad(E)=26.224 E(BOND)=1502.856 E(ANGL)=1216.273 | | E(DIHE)=2283.689 E(IMPR)=287.368 E(VDW )=699.962 E(ELEC)=-18180.067 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=31.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.647 E(kin)=30.712 temperature=2.120 | | Etotal =108.964 grad(E)=0.260 E(BOND)=40.432 E(ANGL)=26.973 | | E(DIHE)=5.083 E(IMPR)=14.120 E(VDW )=11.065 E(ELEC)=74.889 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8461.910 E(kin)=3911.587 temperature=270.014 | | Etotal =-12373.496 grad(E)=25.719 E(BOND)=1543.217 E(ANGL)=1155.068 | | E(DIHE)=2288.468 E(IMPR)=283.591 E(VDW )=918.277 E(ELEC)=-18610.801 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=35.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8392.204 E(kin)=4003.372 temperature=276.350 | | Etotal =-12395.576 grad(E)=25.813 E(BOND)=1481.044 E(ANGL)=1172.835 | | E(DIHE)=2282.448 E(IMPR)=277.044 E(VDW )=777.851 E(ELEC)=-18425.435 | | E(HARM)=0.000 E(CDIH)=10.347 E(NCS )=0.000 E(NOE )=28.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.443 E(kin)=32.422 temperature=2.238 | | Etotal =57.391 grad(E)=0.183 E(BOND)=42.696 E(ANGL)=20.770 | | E(DIHE)=4.261 E(IMPR)=10.824 E(VDW )=60.832 E(ELEC)=94.871 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8252.737 E(kin)=4018.045 temperature=277.362 | | Etotal =-12270.783 grad(E)=26.018 E(BOND)=1491.950 E(ANGL)=1194.554 | | E(DIHE)=2283.069 E(IMPR)=282.206 E(VDW )=738.907 E(ELEC)=-18302.751 | | E(HARM)=0.000 E(CDIH)=11.401 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.983 E(kin)=34.821 temperature=2.404 | | Etotal =152.174 grad(E)=0.304 E(BOND)=42.986 E(ANGL)=32.422 | | E(DIHE)=4.731 E(IMPR)=13.598 E(VDW )=58.550 E(ELEC)=149.519 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8446.050 E(kin)=3985.681 temperature=275.128 | | Etotal =-12431.732 grad(E)=25.885 E(BOND)=1528.270 E(ANGL)=1136.127 | | E(DIHE)=2283.151 E(IMPR)=265.925 E(VDW )=806.580 E(ELEC)=-18500.469 | | E(HARM)=0.000 E(CDIH)=17.279 E(NCS )=0.000 E(NOE )=31.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8433.560 E(kin)=3984.213 temperature=275.027 | | Etotal =-12417.773 grad(E)=25.787 E(BOND)=1490.850 E(ANGL)=1173.742 | | E(DIHE)=2289.431 E(IMPR)=262.632 E(VDW )=844.002 E(ELEC)=-18520.288 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=30.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.006 E(kin)=31.538 temperature=2.177 | | Etotal =32.067 grad(E)=0.181 E(BOND)=41.030 E(ANGL)=27.387 | | E(DIHE)=5.470 E(IMPR)=10.086 E(VDW )=39.607 E(ELEC)=51.194 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8313.012 E(kin)=4006.768 temperature=276.584 | | Etotal =-12319.779 grad(E)=25.941 E(BOND)=1491.583 E(ANGL)=1187.617 | | E(DIHE)=2285.190 E(IMPR)=275.681 E(VDW )=773.938 E(ELEC)=-18375.263 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=29.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.413 E(kin)=37.340 temperature=2.578 | | Etotal =143.464 grad(E)=0.291 E(BOND)=42.347 E(ANGL)=32.359 | | E(DIHE)=5.822 E(IMPR)=15.567 E(VDW )=72.545 E(ELEC)=162.153 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8506.655 E(kin)=3986.714 temperature=275.200 | | Etotal =-12493.369 grad(E)=25.864 E(BOND)=1562.391 E(ANGL)=1135.951 | | E(DIHE)=2283.297 E(IMPR)=256.618 E(VDW )=838.543 E(ELEC)=-18620.510 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=36.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8479.048 E(kin)=3991.623 temperature=275.539 | | Etotal =-12470.671 grad(E)=25.723 E(BOND)=1475.964 E(ANGL)=1162.756 | | E(DIHE)=2277.649 E(IMPR)=258.690 E(VDW )=793.735 E(ELEC)=-18484.675 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=32.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.445 E(kin)=25.965 temperature=1.792 | | Etotal =27.580 grad(E)=0.180 E(BOND)=41.899 E(ANGL)=21.871 | | E(DIHE)=5.289 E(IMPR)=7.388 E(VDW )=20.797 E(ELEC)=54.758 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8354.521 E(kin)=4002.981 temperature=276.323 | | Etotal =-12357.502 grad(E)=25.887 E(BOND)=1487.678 E(ANGL)=1181.402 | | E(DIHE)=2283.304 E(IMPR)=271.433 E(VDW )=778.888 E(ELEC)=-18402.616 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=30.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.129 E(kin)=35.458 temperature=2.448 | | Etotal =141.052 grad(E)=0.284 E(BOND)=42.774 E(ANGL)=31.950 | | E(DIHE)=6.563 E(IMPR)=15.796 E(VDW )=64.255 E(ELEC)=150.713 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.01654 -0.00668 0.00818 ang. mom. [amu A/ps] :-168414.42451 158592.39713 -37964.76984 kin. ener. [Kcal/mol] : 0.11188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8794.215 E(kin)=3604.412 temperature=248.810 | | Etotal =-12398.627 grad(E)=26.286 E(BOND)=1538.193 E(ANGL)=1172.627 | | E(DIHE)=2283.297 E(IMPR)=338.881 E(VDW )=838.543 E(ELEC)=-18620.510 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=36.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9219.013 E(kin)=3626.318 temperature=250.322 | | Etotal =-12845.332 grad(E)=25.147 E(BOND)=1445.707 E(ANGL)=1075.328 | | E(DIHE)=2274.083 E(IMPR)=263.195 E(VDW )=839.693 E(ELEC)=-18784.384 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=29.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9050.904 E(kin)=3673.189 temperature=253.557 | | Etotal =-12724.093 grad(E)=25.470 E(BOND)=1433.392 E(ANGL)=1113.843 | | E(DIHE)=2281.863 E(IMPR)=254.789 E(VDW )=791.962 E(ELEC)=-18643.925 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=32.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.342 E(kin)=32.164 temperature=2.220 | | Etotal =115.955 grad(E)=0.267 E(BOND)=41.071 E(ANGL)=31.665 | | E(DIHE)=7.030 E(IMPR)=15.394 E(VDW )=19.665 E(ELEC)=63.792 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=5.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9283.466 E(kin)=3664.564 temperature=252.962 | | Etotal =-12948.030 grad(E)=24.991 E(BOND)=1469.199 E(ANGL)=1036.158 | | E(DIHE)=2277.365 E(IMPR)=255.794 E(VDW )=876.205 E(ELEC)=-18901.075 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=30.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9232.127 E(kin)=3630.903 temperature=250.638 | | Etotal =-12863.030 grad(E)=25.174 E(BOND)=1427.347 E(ANGL)=1085.619 | | E(DIHE)=2282.337 E(IMPR)=242.605 E(VDW )=865.082 E(ELEC)=-18804.047 | | E(HARM)=0.000 E(CDIH)=10.734 E(NCS )=0.000 E(NOE )=27.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.925 E(kin)=27.640 temperature=1.908 | | Etotal =37.863 grad(E)=0.231 E(BOND)=40.556 E(ANGL)=23.396 | | E(DIHE)=4.192 E(IMPR)=8.267 E(VDW )=12.813 E(ELEC)=49.271 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9141.516 E(kin)=3652.046 temperature=252.098 | | Etotal =-12793.561 grad(E)=25.322 E(BOND)=1430.370 E(ANGL)=1099.731 | | E(DIHE)=2282.100 E(IMPR)=248.697 E(VDW )=828.522 E(ELEC)=-18723.986 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=30.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.034 E(kin)=36.692 temperature=2.533 | | Etotal =110.750 grad(E)=0.290 E(BOND)=40.926 E(ANGL)=31.212 | | E(DIHE)=5.793 E(IMPR)=13.776 E(VDW )=40.151 E(ELEC)=98.277 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9356.830 E(kin)=3612.607 temperature=249.375 | | Etotal =-12969.437 grad(E)=24.966 E(BOND)=1419.399 E(ANGL)=1063.471 | | E(DIHE)=2279.609 E(IMPR)=239.013 E(VDW )=901.587 E(ELEC)=-18912.232 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=31.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9334.337 E(kin)=3629.303 temperature=250.528 | | Etotal =-12963.639 grad(E)=24.946 E(BOND)=1414.410 E(ANGL)=1076.176 | | E(DIHE)=2277.419 E(IMPR)=244.176 E(VDW )=876.943 E(ELEC)=-18894.146 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=32.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.919 E(kin)=25.008 temperature=1.726 | | Etotal =27.235 grad(E)=0.212 E(BOND)=33.645 E(ANGL)=23.476 | | E(DIHE)=7.545 E(IMPR)=9.755 E(VDW )=9.829 E(ELEC)=28.781 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9205.789 E(kin)=3644.465 temperature=251.574 | | Etotal =-12850.254 grad(E)=25.197 E(BOND)=1425.050 E(ANGL)=1091.879 | | E(DIHE)=2280.540 E(IMPR)=247.190 E(VDW )=844.662 E(ELEC)=-18780.706 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=31.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.479 E(kin)=34.942 temperature=2.412 | | Etotal =121.870 grad(E)=0.320 E(BOND)=39.377 E(ANGL)=30.927 | | E(DIHE)=6.798 E(IMPR)=12.758 E(VDW )=40.348 E(ELEC)=114.670 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9396.396 E(kin)=3613.578 temperature=249.442 | | Etotal =-13009.974 grad(E)=24.902 E(BOND)=1421.034 E(ANGL)=1074.296 | | E(DIHE)=2270.781 E(IMPR)=239.404 E(VDW )=862.026 E(ELEC)=-18913.586 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9392.664 E(kin)=3626.881 temperature=250.361 | | Etotal =-13019.545 grad(E)=24.825 E(BOND)=1405.562 E(ANGL)=1051.820 | | E(DIHE)=2280.058 E(IMPR)=248.445 E(VDW )=858.488 E(ELEC)=-18902.490 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=27.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.012 E(kin)=23.679 temperature=1.635 | | Etotal =27.489 grad(E)=0.229 E(BOND)=38.280 E(ANGL)=20.738 | | E(DIHE)=4.178 E(IMPR)=7.741 E(VDW )=13.877 E(ELEC)=34.430 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9252.508 E(kin)=3640.069 temperature=251.271 | | Etotal =-12892.577 grad(E)=25.104 E(BOND)=1420.178 E(ANGL)=1081.865 | | E(DIHE)=2280.419 E(IMPR)=247.504 E(VDW )=848.119 E(ELEC)=-18811.152 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=30.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.209 E(kin)=33.374 temperature=2.304 | | Etotal =129.235 grad(E)=0.340 E(BOND)=40.006 E(ANGL)=33.552 | | E(DIHE)=6.250 E(IMPR)=11.720 E(VDW )=36.124 E(ELEC)=113.751 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.01479 -0.00383 -0.01449 ang. mom. [amu A/ps] : -10698.46891 50131.56171 109232.82270 kin. ener. [Kcal/mol] : 0.12875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9629.874 E(kin)=3291.187 temperature=227.188 | | Etotal =-12921.061 grad(E)=25.518 E(BOND)=1398.193 E(ANGL)=1112.018 | | E(DIHE)=2270.781 E(IMPR)=313.436 E(VDW )=862.026 E(ELEC)=-18913.586 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10094.357 E(kin)=3289.864 temperature=227.097 | | Etotal =-13384.221 grad(E)=23.853 E(BOND)=1354.164 E(ANGL)=978.895 | | E(DIHE)=2297.381 E(IMPR)=210.721 E(VDW )=874.406 E(ELEC)=-19141.450 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=31.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9927.804 E(kin)=3315.826 temperature=228.889 | | Etotal =-13243.630 grad(E)=24.241 E(BOND)=1343.211 E(ANGL)=1007.184 | | E(DIHE)=2281.422 E(IMPR)=243.498 E(VDW )=844.699 E(ELEC)=-19004.347 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.890 E(kin)=41.876 temperature=2.891 | | Etotal =128.328 grad(E)=0.434 E(BOND)=31.460 E(ANGL)=34.918 | | E(DIHE)=5.826 E(IMPR)=16.861 E(VDW )=18.066 E(ELEC)=94.130 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10225.679 E(kin)=3278.020 temperature=226.279 | | Etotal =-13503.699 grad(E)=23.542 E(BOND)=1348.727 E(ANGL)=979.118 | | E(DIHE)=2284.290 E(IMPR)=216.766 E(VDW )=880.304 E(ELEC)=-19249.728 | | E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10176.070 E(kin)=3275.103 temperature=226.078 | | Etotal =-13451.173 grad(E)=23.805 E(BOND)=1333.705 E(ANGL)=974.467 | | E(DIHE)=2285.595 E(IMPR)=230.627 E(VDW )=912.950 E(ELEC)=-19225.215 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=25.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.859 E(kin)=26.517 temperature=1.830 | | Etotal =43.385 grad(E)=0.323 E(BOND)=29.326 E(ANGL)=18.879 | | E(DIHE)=4.745 E(IMPR)=10.155 E(VDW )=29.388 E(ELEC)=52.682 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10051.937 E(kin)=3295.464 temperature=227.483 | | Etotal =-13347.401 grad(E)=24.023 E(BOND)=1338.458 E(ANGL)=990.826 | | E(DIHE)=2283.508 E(IMPR)=237.062 E(VDW )=878.825 E(ELEC)=-19114.781 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=28.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.189 E(kin)=40.533 temperature=2.798 | | Etotal =141.222 grad(E)=0.440 E(BOND)=30.781 E(ANGL)=32.487 | | E(DIHE)=5.708 E(IMPR)=15.334 E(VDW )=41.947 E(ELEC)=134.215 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10232.999 E(kin)=3283.964 temperature=226.689 | | Etotal =-13516.963 grad(E)=23.446 E(BOND)=1325.622 E(ANGL)=944.484 | | E(DIHE)=2274.039 E(IMPR)=241.205 E(VDW )=989.688 E(ELEC)=-19334.246 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=31.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10225.879 E(kin)=3260.295 temperature=225.056 | | Etotal =-13486.174 grad(E)=23.754 E(BOND)=1324.168 E(ANGL)=967.025 | | E(DIHE)=2278.991 E(IMPR)=234.337 E(VDW )=916.192 E(ELEC)=-19248.577 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=28.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.947 E(kin)=22.708 temperature=1.568 | | Etotal =24.190 grad(E)=0.302 E(BOND)=29.818 E(ANGL)=17.466 | | E(DIHE)=3.409 E(IMPR)=9.681 E(VDW )=24.841 E(ELEC)=39.134 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10109.918 E(kin)=3283.741 temperature=226.674 | | Etotal =-13393.659 grad(E)=23.933 E(BOND)=1333.695 E(ANGL)=982.892 | | E(DIHE)=2282.003 E(IMPR)=236.154 E(VDW )=891.281 E(ELEC)=-19159.380 | | E(HARM)=0.000 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=28.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.883 E(kin)=39.269 temperature=2.711 | | Etotal =133.306 grad(E)=0.419 E(BOND)=31.199 E(ANGL)=30.515 | | E(DIHE)=5.489 E(IMPR)=13.771 E(VDW )=41.098 E(ELEC)=128.443 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10284.657 E(kin)=3270.271 temperature=225.744 | | Etotal =-13554.928 grad(E)=23.665 E(BOND)=1337.020 E(ANGL)=985.549 | | E(DIHE)=2282.554 E(IMPR)=227.157 E(VDW )=990.313 E(ELEC)=-19417.263 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=26.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10252.500 E(kin)=3266.010 temperature=225.450 | | Etotal =-13518.511 grad(E)=23.734 E(BOND)=1326.453 E(ANGL)=962.539 | | E(DIHE)=2280.271 E(IMPR)=230.535 E(VDW )=996.515 E(ELEC)=-19353.307 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=27.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.901 E(kin)=24.906 temperature=1.719 | | Etotal =37.035 grad(E)=0.193 E(BOND)=26.424 E(ANGL)=19.483 | | E(DIHE)=4.901 E(IMPR)=9.360 E(VDW )=18.643 E(ELEC)=33.164 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10145.563 E(kin)=3279.309 temperature=226.368 | | Etotal =-13424.872 grad(E)=23.884 E(BOND)=1331.884 E(ANGL)=977.804 | | E(DIHE)=2281.570 E(IMPR)=234.749 E(VDW )=917.589 E(ELEC)=-19207.861 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=28.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.671 E(kin)=37.021 temperature=2.556 | | Etotal =128.816 grad(E)=0.385 E(BOND)=30.240 E(ANGL)=29.512 | | E(DIHE)=5.401 E(IMPR)=13.041 E(VDW )=58.567 E(ELEC)=140.356 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.00399 0.01115 -0.00116 ang. mom. [amu A/ps] : -381.69632 157657.17558 24983.90224 kin. ener. [Kcal/mol] : 0.04115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10650.195 E(kin)=2872.697 temperature=198.300 | | Etotal =-13522.892 grad(E)=23.812 E(BOND)=1315.954 E(ANGL)=1021.663 | | E(DIHE)=2282.554 E(IMPR)=244.145 E(VDW )=990.313 E(ELEC)=-19417.263 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=26.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10990.820 E(kin)=2938.429 temperature=202.837 | | Etotal =-13929.250 grad(E)=22.664 E(BOND)=1242.451 E(ANGL)=909.656 | | E(DIHE)=2270.229 E(IMPR)=231.028 E(VDW )=1010.514 E(ELEC)=-19623.728 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=20.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10864.307 E(kin)=2939.811 temperature=202.933 | | Etotal =-13804.118 grad(E)=23.186 E(BOND)=1256.816 E(ANGL)=920.378 | | E(DIHE)=2281.810 E(IMPR)=228.643 E(VDW )=998.984 E(ELEC)=-19528.529 | | E(HARM)=0.000 E(CDIH)=11.597 E(NCS )=0.000 E(NOE )=26.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.132 E(kin)=31.505 temperature=2.175 | | Etotal =92.170 grad(E)=0.283 E(BOND)=23.602 E(ANGL)=31.394 | | E(DIHE)=8.524 E(IMPR)=8.823 E(VDW )=26.640 E(ELEC)=67.369 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11115.400 E(kin)=2920.821 temperature=201.622 | | Etotal =-14036.220 grad(E)=22.567 E(BOND)=1243.560 E(ANGL)=877.202 | | E(DIHE)=2293.933 E(IMPR)=208.919 E(VDW )=1036.370 E(ELEC)=-19733.972 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11042.696 E(kin)=2912.752 temperature=201.065 | | Etotal =-13955.448 grad(E)=22.795 E(BOND)=1247.042 E(ANGL)=898.475 | | E(DIHE)=2282.348 E(IMPR)=220.307 E(VDW )=1004.306 E(ELEC)=-19647.069 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=27.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.376 E(kin)=20.370 temperature=1.406 | | Etotal =39.149 grad(E)=0.186 E(BOND)=19.476 E(ANGL)=17.332 | | E(DIHE)=6.061 E(IMPR)=7.492 E(VDW )=14.680 E(ELEC)=31.504 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10953.502 E(kin)=2926.282 temperature=201.999 | | Etotal =-13879.783 grad(E)=22.990 E(BOND)=1251.929 E(ANGL)=909.426 | | E(DIHE)=2282.079 E(IMPR)=224.475 E(VDW )=1001.645 E(ELEC)=-19587.799 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=26.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.638 E(kin)=29.779 temperature=2.056 | | Etotal =103.630 grad(E)=0.309 E(BOND)=22.182 E(ANGL)=27.621 | | E(DIHE)=7.401 E(IMPR)=9.185 E(VDW )=21.672 E(ELEC)=79.237 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11161.321 E(kin)=2908.849 temperature=200.796 | | Etotal =-14070.170 grad(E)=22.456 E(BOND)=1232.070 E(ANGL)=902.425 | | E(DIHE)=2273.507 E(IMPR)=214.942 E(VDW )=1045.007 E(ELEC)=-19775.586 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=26.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11132.431 E(kin)=2902.482 temperature=200.356 | | Etotal =-14034.913 grad(E)=22.601 E(BOND)=1232.108 E(ANGL)=885.786 | | E(DIHE)=2273.918 E(IMPR)=214.403 E(VDW )=1039.897 E(ELEC)=-19717.273 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=26.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.428 E(kin)=18.506 temperature=1.277 | | Etotal =25.821 grad(E)=0.154 E(BOND)=20.660 E(ANGL)=13.436 | | E(DIHE)=6.788 E(IMPR)=8.592 E(VDW )=10.878 E(ELEC)=21.884 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=1.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11013.145 E(kin)=2918.349 temperature=201.451 | | Etotal =-13931.493 grad(E)=22.860 E(BOND)=1245.322 E(ANGL)=901.546 | | E(DIHE)=2279.358 E(IMPR)=221.118 E(VDW )=1014.396 E(ELEC)=-19630.957 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=26.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.452 E(kin)=28.831 temperature=1.990 | | Etotal =112.825 grad(E)=0.325 E(BOND)=23.614 E(ANGL)=26.325 | | E(DIHE)=8.165 E(IMPR)=10.168 E(VDW )=26.033 E(ELEC)=89.836 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11161.139 E(kin)=2912.443 temperature=201.044 | | Etotal =-14073.583 grad(E)=22.429 E(BOND)=1198.104 E(ANGL)=924.710 | | E(DIHE)=2267.251 E(IMPR)=209.028 E(VDW )=1024.523 E(ELEC)=-19728.384 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=23.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11188.270 E(kin)=2897.352 temperature=200.002 | | Etotal =-14085.622 grad(E)=22.493 E(BOND)=1223.902 E(ANGL)=888.969 | | E(DIHE)=2271.705 E(IMPR)=214.684 E(VDW )=1044.032 E(ELEC)=-19766.125 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=28.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.683 E(kin)=25.900 temperature=1.788 | | Etotal =27.193 grad(E)=0.127 E(BOND)=22.427 E(ANGL)=20.242 | | E(DIHE)=3.571 E(IMPR)=6.947 E(VDW )=28.846 E(ELEC)=40.190 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11056.926 E(kin)=2913.099 temperature=201.089 | | Etotal =-13970.025 grad(E)=22.769 E(BOND)=1239.967 E(ANGL)=898.402 | | E(DIHE)=2277.445 E(IMPR)=219.509 E(VDW )=1021.805 E(ELEC)=-19664.749 | | E(HARM)=0.000 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=26.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.574 E(kin)=29.560 temperature=2.040 | | Etotal =119.106 grad(E)=0.329 E(BOND)=25.099 E(ANGL)=25.531 | | E(DIHE)=8.011 E(IMPR)=9.868 E(VDW )=29.682 E(ELEC)=99.410 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=3.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.01754 0.00712 0.01131 ang. mom. [amu A/ps] : 76244.42736 -9536.88888 48281.69472 kin. ener. [Kcal/mol] : 0.14120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11550.820 E(kin)=2496.615 temperature=172.339 | | Etotal =-14047.435 grad(E)=22.519 E(BOND)=1182.456 E(ANGL)=959.169 | | E(DIHE)=2267.251 E(IMPR)=216.364 E(VDW )=1024.523 E(ELEC)=-19728.384 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=23.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11864.142 E(kin)=2556.551 temperature=176.477 | | Etotal =-14420.693 grad(E)=21.178 E(BOND)=1166.992 E(ANGL)=809.795 | | E(DIHE)=2266.977 E(IMPR)=191.596 E(VDW )=1052.891 E(ELEC)=-19947.625 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=30.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11750.916 E(kin)=2574.057 temperature=177.685 | | Etotal =-14324.973 grad(E)=21.504 E(BOND)=1171.084 E(ANGL)=824.652 | | E(DIHE)=2269.456 E(IMPR)=188.771 E(VDW )=1025.647 E(ELEC)=-19839.014 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=26.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.149 E(kin)=29.192 temperature=2.015 | | Etotal =87.521 grad(E)=0.341 E(BOND)=33.987 E(ANGL)=33.329 | | E(DIHE)=6.379 E(IMPR)=8.400 E(VDW )=24.243 E(ELEC)=69.237 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=2.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11934.394 E(kin)=2531.649 temperature=174.758 | | Etotal =-14466.042 grad(E)=21.131 E(BOND)=1203.162 E(ANGL)=797.916 | | E(DIHE)=2273.246 E(IMPR)=192.419 E(VDW )=1108.848 E(ELEC)=-20077.827 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=25.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11903.390 E(kin)=2543.322 temperature=175.564 | | Etotal =-14446.712 grad(E)=21.190 E(BOND)=1156.445 E(ANGL)=810.464 | | E(DIHE)=2266.044 E(IMPR)=190.921 E(VDW )=1057.089 E(ELEC)=-19963.021 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=25.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.860 E(kin)=14.832 temperature=1.024 | | Etotal =24.704 grad(E)=0.226 E(BOND)=29.087 E(ANGL)=15.487 | | E(DIHE)=2.911 E(IMPR)=6.950 E(VDW )=25.014 E(ELEC)=46.999 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=3.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11827.153 E(kin)=2558.690 temperature=176.624 | | Etotal =-14385.843 grad(E)=21.347 E(BOND)=1163.765 E(ANGL)=817.558 | | E(DIHE)=2267.750 E(IMPR)=189.846 E(VDW )=1041.368 E(ELEC)=-19901.018 | | E(HARM)=0.000 E(CDIH)=8.898 E(NCS )=0.000 E(NOE )=25.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.534 E(kin)=27.789 temperature=1.918 | | Etotal =88.545 grad(E)=0.329 E(BOND)=32.468 E(ANGL)=26.938 | | E(DIHE)=5.243 E(IMPR)=7.784 E(VDW )=29.221 E(ELEC)=85.708 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12015.196 E(kin)=2556.406 temperature=176.467 | | Etotal =-14571.601 grad(E)=20.831 E(BOND)=1197.336 E(ANGL)=792.975 | | E(DIHE)=2282.610 E(IMPR)=201.085 E(VDW )=1108.816 E(ELEC)=-20187.369 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=23.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11977.515 E(kin)=2545.589 temperature=175.720 | | Etotal =-14523.104 grad(E)=21.034 E(BOND)=1153.852 E(ANGL)=799.849 | | E(DIHE)=2275.973 E(IMPR)=192.073 E(VDW )=1114.887 E(ELEC)=-20095.489 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=25.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.954 E(kin)=15.775 temperature=1.089 | | Etotal =22.338 grad(E)=0.111 E(BOND)=26.994 E(ANGL)=14.506 | | E(DIHE)=4.733 E(IMPR)=6.527 E(VDW )=14.060 E(ELEC)=42.360 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11877.274 E(kin)=2554.323 temperature=176.323 | | Etotal =-14431.596 grad(E)=21.243 E(BOND)=1160.461 E(ANGL)=811.655 | | E(DIHE)=2270.491 E(IMPR)=190.588 E(VDW )=1065.874 E(ELEC)=-19965.842 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=25.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.740 E(kin)=25.217 temperature=1.741 | | Etotal =97.877 grad(E)=0.314 E(BOND)=31.105 E(ANGL)=24.972 | | E(DIHE)=6.389 E(IMPR)=7.463 E(VDW )=42.852 E(ELEC)=117.897 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12016.871 E(kin)=2520.354 temperature=173.978 | | Etotal =-14537.225 grad(E)=21.110 E(BOND)=1169.886 E(ANGL)=802.292 | | E(DIHE)=2275.376 E(IMPR)=188.777 E(VDW )=1061.974 E(ELEC)=-20077.566 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=28.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12026.853 E(kin)=2534.544 temperature=174.958 | | Etotal =-14561.396 grad(E)=20.965 E(BOND)=1145.078 E(ANGL)=794.113 | | E(DIHE)=2281.295 E(IMPR)=189.522 E(VDW )=1073.819 E(ELEC)=-20083.996 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=27.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.744 E(kin)=16.379 temperature=1.131 | | Etotal =17.143 grad(E)=0.125 E(BOND)=26.860 E(ANGL)=15.573 | | E(DIHE)=3.879 E(IMPR)=11.168 E(VDW )=17.115 E(ELEC)=37.892 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11914.668 E(kin)=2549.378 temperature=175.982 | | Etotal =-14464.046 grad(E)=21.173 E(BOND)=1156.615 E(ANGL)=807.270 | | E(DIHE)=2273.192 E(IMPR)=190.322 E(VDW )=1067.861 E(ELEC)=-19995.380 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=26.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.230 E(kin)=24.847 temperature=1.715 | | Etotal =102.066 grad(E)=0.303 E(BOND)=30.828 E(ANGL)=24.208 | | E(DIHE)=7.501 E(IMPR)=8.554 E(VDW )=38.240 E(ELEC)=115.764 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=2.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.01394 0.01274 0.02104 ang. mom. [amu A/ps] : -55584.25131 20898.52224 29271.16422 kin. ener. [Kcal/mol] : 0.23211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12303.188 E(kin)=2204.123 temperature=152.149 | | Etotal =-14507.312 grad(E)=21.275 E(BOND)=1160.800 E(ANGL)=833.553 | | E(DIHE)=2275.376 E(IMPR)=196.515 E(VDW )=1061.974 E(ELEC)=-20077.566 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=28.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12760.745 E(kin)=2196.394 temperature=151.615 | | Etotal =-14957.139 grad(E)=19.913 E(BOND)=1102.452 E(ANGL)=709.855 | | E(DIHE)=2271.309 E(IMPR)=185.713 E(VDW )=1151.574 E(ELEC)=-20411.646 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=23.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12575.844 E(kin)=2228.860 temperature=153.856 | | Etotal =-14804.704 grad(E)=20.261 E(BOND)=1097.388 E(ANGL)=743.500 | | E(DIHE)=2272.446 E(IMPR)=185.266 E(VDW )=1102.321 E(ELEC)=-20242.161 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=26.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.489 E(kin)=25.230 temperature=1.742 | | Etotal =116.876 grad(E)=0.404 E(BOND)=29.331 E(ANGL)=24.019 | | E(DIHE)=5.522 E(IMPR)=7.011 E(VDW )=37.656 E(ELEC)=122.059 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12829.151 E(kin)=2195.278 temperature=151.538 | | Etotal =-15024.429 grad(E)=19.493 E(BOND)=1102.797 E(ANGL)=693.086 | | E(DIHE)=2279.651 E(IMPR)=181.515 E(VDW )=1192.414 E(ELEC)=-20505.117 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=20.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12797.099 E(kin)=2180.749 temperature=150.535 | | Etotal =-14977.848 grad(E)=19.744 E(BOND)=1089.193 E(ANGL)=704.747 | | E(DIHE)=2274.109 E(IMPR)=180.626 E(VDW )=1178.085 E(ELEC)=-20441.018 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=25.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.291 E(kin)=16.845 temperature=1.163 | | Etotal =20.579 grad(E)=0.170 E(BOND)=28.290 E(ANGL)=12.506 | | E(DIHE)=4.888 E(IMPR)=6.933 E(VDW )=17.705 E(ELEC)=36.433 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12686.472 E(kin)=2204.804 temperature=152.196 | | Etotal =-14891.276 grad(E)=20.003 E(BOND)=1093.290 E(ANGL)=724.123 | | E(DIHE)=2273.277 E(IMPR)=182.946 E(VDW )=1140.203 E(ELEC)=-20341.589 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.143 E(kin)=32.231 temperature=2.225 | | Etotal =120.567 grad(E)=0.403 E(BOND)=29.105 E(ANGL)=27.241 | | E(DIHE)=5.281 E(IMPR)=7.348 E(VDW )=47.966 E(ELEC)=134.160 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12843.529 E(kin)=2173.754 temperature=150.052 | | Etotal =-15017.283 grad(E)=19.690 E(BOND)=1103.799 E(ANGL)=707.505 | | E(DIHE)=2265.609 E(IMPR)=178.551 E(VDW )=1142.793 E(ELEC)=-20449.603 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=25.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12832.055 E(kin)=2174.489 temperature=150.103 | | Etotal =-15006.544 grad(E)=19.659 E(BOND)=1077.338 E(ANGL)=712.835 | | E(DIHE)=2270.840 E(IMPR)=176.980 E(VDW )=1150.229 E(ELEC)=-20427.595 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=23.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.853 E(kin)=14.647 temperature=1.011 | | Etotal =15.683 grad(E)=0.122 E(BOND)=26.736 E(ANGL)=14.254 | | E(DIHE)=4.394 E(IMPR)=8.252 E(VDW )=22.238 E(ELEC)=31.044 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12735.000 E(kin)=2194.699 temperature=151.498 | | Etotal =-14929.699 grad(E)=19.888 E(BOND)=1087.973 E(ANGL)=720.361 | | E(DIHE)=2272.465 E(IMPR)=180.958 E(VDW )=1143.545 E(ELEC)=-20370.258 | | E(HARM)=0.000 E(CDIH)=10.347 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.728 E(kin)=31.117 temperature=2.148 | | Etotal =112.808 grad(E)=0.374 E(BOND)=29.318 E(ANGL)=24.306 | | E(DIHE)=5.133 E(IMPR)=8.161 E(VDW )=41.485 E(ELEC)=118.171 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12833.403 E(kin)=2195.504 temperature=151.554 | | Etotal =-15028.907 grad(E)=19.394 E(BOND)=1074.957 E(ANGL)=731.927 | | E(DIHE)=2259.580 E(IMPR)=179.692 E(VDW )=1252.130 E(ELEC)=-20555.269 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=20.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12839.563 E(kin)=2171.871 temperature=149.923 | | Etotal =-15011.435 grad(E)=19.651 E(BOND)=1076.915 E(ANGL)=711.535 | | E(DIHE)=2266.247 E(IMPR)=174.360 E(VDW )=1209.867 E(ELEC)=-20484.235 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=25.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.382 E(kin)=11.148 temperature=0.770 | | Etotal =14.851 grad(E)=0.158 E(BOND)=28.110 E(ANGL)=12.734 | | E(DIHE)=4.681 E(IMPR)=8.340 E(VDW )=25.612 E(ELEC)=39.538 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12761.141 E(kin)=2188.992 temperature=151.104 | | Etotal =-14950.133 grad(E)=19.829 E(BOND)=1085.208 E(ANGL)=718.154 | | E(DIHE)=2270.910 E(IMPR)=179.308 E(VDW )=1160.126 E(ELEC)=-20398.752 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=24.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.686 E(kin)=29.240 temperature=2.018 | | Etotal =104.173 grad(E)=0.349 E(BOND)=29.413 E(ANGL)=22.321 | | E(DIHE)=5.700 E(IMPR)=8.689 E(VDW )=47.744 E(ELEC)=115.325 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00410 0.00487 -0.00312 ang. mom. [amu A/ps] : -52057.45455 -24617.30251 -57954.63221 kin. ener. [Kcal/mol] : 0.01461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13150.791 E(kin)=1842.611 temperature=127.194 | | Etotal =-14993.402 grad(E)=19.608 E(BOND)=1074.957 E(ANGL)=762.291 | | E(DIHE)=2259.580 E(IMPR)=184.832 E(VDW )=1252.130 E(ELEC)=-20555.269 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=20.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13566.460 E(kin)=1838.760 temperature=126.928 | | Etotal =-15405.220 grad(E)=18.198 E(BOND)=1004.346 E(ANGL)=616.268 | | E(DIHE)=2270.046 E(IMPR)=160.934 E(VDW )=1319.162 E(ELEC)=-20806.191 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=22.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13417.487 E(kin)=1861.439 temperature=128.494 | | Etotal =-15278.926 grad(E)=18.536 E(BOND)=1016.443 E(ANGL)=659.198 | | E(DIHE)=2264.117 E(IMPR)=169.478 E(VDW )=1263.872 E(ELEC)=-20682.814 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=22.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.896 E(kin)=31.223 temperature=2.155 | | Etotal =106.815 grad(E)=0.353 E(BOND)=22.402 E(ANGL)=30.468 | | E(DIHE)=2.728 E(IMPR)=9.853 E(VDW )=37.279 E(ELEC)=89.343 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13635.952 E(kin)=1832.989 temperature=126.530 | | Etotal =-15468.941 grad(E)=17.793 E(BOND)=1009.276 E(ANGL)=606.984 | | E(DIHE)=2289.908 E(IMPR)=161.692 E(VDW )=1286.948 E(ELEC)=-20853.785 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=22.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13611.576 E(kin)=1818.764 temperature=125.548 | | Etotal =-15430.340 grad(E)=18.055 E(BOND)=1001.159 E(ANGL)=622.612 | | E(DIHE)=2279.082 E(IMPR)=156.886 E(VDW )=1306.604 E(ELEC)=-20829.092 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=23.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.366 E(kin)=11.104 temperature=0.766 | | Etotal =19.214 grad(E)=0.144 E(BOND)=10.958 E(ANGL)=10.611 | | E(DIHE)=8.262 E(IMPR)=6.200 E(VDW )=14.364 E(ELEC)=35.036 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13514.531 E(kin)=1840.101 temperature=127.021 | | Etotal =-15354.633 grad(E)=18.296 E(BOND)=1008.801 E(ANGL)=640.905 | | E(DIHE)=2271.599 E(IMPR)=163.182 E(VDW )=1285.238 E(ELEC)=-20755.953 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=23.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.837 E(kin)=31.692 temperature=2.188 | | Etotal =107.800 grad(E)=0.361 E(BOND)=19.219 E(ANGL)=29.241 | | E(DIHE)=9.687 E(IMPR)=10.364 E(VDW )=35.420 E(ELEC)=99.770 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13646.024 E(kin)=1807.489 temperature=124.770 | | Etotal =-15453.514 grad(E)=17.842 E(BOND)=988.571 E(ANGL)=626.613 | | E(DIHE)=2278.975 E(IMPR)=166.472 E(VDW )=1191.411 E(ELEC)=-20736.115 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13657.100 E(kin)=1811.412 temperature=125.040 | | Etotal =-15468.512 grad(E)=17.949 E(BOND)=991.838 E(ANGL)=619.219 | | E(DIHE)=2277.237 E(IMPR)=157.977 E(VDW )=1208.896 E(ELEC)=-20757.396 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=24.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.205 E(kin)=12.587 temperature=0.869 | | Etotal =14.171 grad(E)=0.152 E(BOND)=14.943 E(ANGL)=11.477 | | E(DIHE)=6.093 E(IMPR)=5.790 E(VDW )=32.483 E(ELEC)=41.558 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13562.054 E(kin)=1830.538 temperature=126.361 | | Etotal =-15392.593 grad(E)=18.180 E(BOND)=1003.147 E(ANGL)=633.676 | | E(DIHE)=2273.478 E(IMPR)=161.447 E(VDW )=1259.790 E(ELEC)=-20756.434 | | E(HARM)=0.000 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=23.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.400 E(kin)=30.088 temperature=2.077 | | Etotal =103.422 grad(E)=0.349 E(BOND)=19.612 E(ANGL)=26.804 | | E(DIHE)=9.055 E(IMPR)=9.423 E(VDW )=49.832 E(ELEC)=84.925 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13648.136 E(kin)=1802.679 temperature=124.437 | | Etotal =-15450.815 grad(E)=18.174 E(BOND)=1005.565 E(ANGL)=638.813 | | E(DIHE)=2275.845 E(IMPR)=153.707 E(VDW )=1250.586 E(ELEC)=-20807.171 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=20.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13632.940 E(kin)=1811.707 temperature=125.061 | | Etotal =-15444.647 grad(E)=17.968 E(BOND)=991.420 E(ANGL)=628.381 | | E(DIHE)=2274.781 E(IMPR)=158.277 E(VDW )=1213.220 E(ELEC)=-20742.026 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=22.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.443 E(kin)=13.062 temperature=0.902 | | Etotal =15.994 grad(E)=0.201 E(BOND)=10.607 E(ANGL)=8.926 | | E(DIHE)=2.736 E(IMPR)=5.543 E(VDW )=13.427 E(ELEC)=21.966 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13579.776 E(kin)=1825.831 temperature=126.036 | | Etotal =-15405.606 grad(E)=18.127 E(BOND)=1000.215 E(ANGL)=632.353 | | E(DIHE)=2273.804 E(IMPR)=160.654 E(VDW )=1248.148 E(ELEC)=-20752.832 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=23.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.434 E(kin)=28.073 temperature=1.938 | | Etotal =92.704 grad(E)=0.331 E(BOND)=18.503 E(ANGL)=23.749 | | E(DIHE)=7.980 E(IMPR)=8.727 E(VDW )=48.106 E(ELEC)=74.624 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=3.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.01119 0.00181 -0.00999 ang. mom. [amu A/ps] : -20722.75707 83180.94868 -11047.07877 kin. ener. [Kcal/mol] : 0.06630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13970.347 E(kin)=1457.714 temperature=100.625 | | Etotal =-15428.061 grad(E)=18.305 E(BOND)=1005.565 E(ANGL)=661.567 | | E(DIHE)=2275.845 E(IMPR)=153.707 E(VDW )=1250.586 E(ELEC)=-20807.171 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=20.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14390.976 E(kin)=1459.969 temperature=100.781 | | Etotal =-15850.946 grad(E)=16.625 E(BOND)=928.609 E(ANGL)=577.489 | | E(DIHE)=2276.566 E(IMPR)=138.671 E(VDW )=1306.267 E(ELEC)=-21106.697 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=18.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14222.054 E(kin)=1499.731 temperature=103.525 | | Etotal =-15721.786 grad(E)=16.975 E(BOND)=933.225 E(ANGL)=581.914 | | E(DIHE)=2273.384 E(IMPR)=144.215 E(VDW )=1239.447 E(ELEC)=-20924.274 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.634 E(kin)=23.392 temperature=1.615 | | Etotal =115.196 grad(E)=0.396 E(BOND)=18.974 E(ANGL)=25.742 | | E(DIHE)=2.668 E(IMPR)=5.357 E(VDW )=33.554 E(ELEC)=100.773 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14463.971 E(kin)=1460.472 temperature=100.815 | | Etotal =-15924.443 grad(E)=16.098 E(BOND)=926.223 E(ANGL)=537.562 | | E(DIHE)=2267.936 E(IMPR)=142.384 E(VDW )=1410.154 E(ELEC)=-21240.373 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=25.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14435.929 E(kin)=1457.310 temperature=100.597 | | Etotal =-15893.239 grad(E)=16.384 E(BOND)=919.857 E(ANGL)=552.828 | | E(DIHE)=2273.035 E(IMPR)=138.014 E(VDW )=1371.119 E(ELEC)=-21179.361 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=22.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.680 E(kin)=10.109 temperature=0.698 | | Etotal =18.062 grad(E)=0.172 E(BOND)=14.289 E(ANGL)=12.143 | | E(DIHE)=3.697 E(IMPR)=4.058 E(VDW )=40.636 E(ELEC)=54.960 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14328.992 E(kin)=1478.521 temperature=102.061 | | Etotal =-15807.512 grad(E)=16.679 E(BOND)=926.541 E(ANGL)=567.371 | | E(DIHE)=2273.209 E(IMPR)=141.114 E(VDW )=1305.283 E(ELEC)=-21051.818 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.386 E(kin)=27.831 temperature=1.921 | | Etotal =118.942 grad(E)=0.425 E(BOND)=18.077 E(ANGL)=24.830 | | E(DIHE)=3.228 E(IMPR)=5.674 E(VDW )=75.650 E(ELEC)=151.180 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14444.767 E(kin)=1450.804 temperature=100.148 | | Etotal =-15895.571 grad(E)=16.266 E(BOND)=919.375 E(ANGL)=538.032 | | E(DIHE)=2275.358 E(IMPR)=131.806 E(VDW )=1363.406 E(ELEC)=-21158.800 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=24.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14461.988 E(kin)=1446.035 temperature=99.819 | | Etotal =-15908.023 grad(E)=16.323 E(BOND)=915.604 E(ANGL)=549.035 | | E(DIHE)=2264.933 E(IMPR)=136.196 E(VDW )=1388.992 E(ELEC)=-21194.771 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=23.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.695 E(kin)=10.992 temperature=0.759 | | Etotal =16.466 grad(E)=0.199 E(BOND)=15.912 E(ANGL)=10.708 | | E(DIHE)=2.802 E(IMPR)=4.554 E(VDW )=22.700 E(ELEC)=41.306 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14373.324 E(kin)=1467.692 temperature=101.314 | | Etotal =-15841.016 grad(E)=16.561 E(BOND)=922.895 E(ANGL)=561.259 | | E(DIHE)=2270.451 E(IMPR)=139.475 E(VDW )=1333.186 E(ELEC)=-21099.469 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.230 E(kin)=28.128 temperature=1.942 | | Etotal =108.475 grad(E)=0.402 E(BOND)=18.134 E(ANGL)=22.890 | | E(DIHE)=4.979 E(IMPR)=5.810 E(VDW )=74.460 E(ELEC)=142.642 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14465.877 E(kin)=1455.447 temperature=100.468 | | Etotal =-15921.325 grad(E)=16.326 E(BOND)=942.655 E(ANGL)=541.979 | | E(DIHE)=2270.652 E(IMPR)=139.942 E(VDW )=1333.100 E(ELEC)=-21178.313 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=22.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14451.148 E(kin)=1451.536 temperature=100.198 | | Etotal =-15902.684 grad(E)=16.378 E(BOND)=912.114 E(ANGL)=549.679 | | E(DIHE)=2270.582 E(IMPR)=136.433 E(VDW )=1333.500 E(ELEC)=-21134.036 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=21.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.772 E(kin)=11.781 temperature=0.813 | | Etotal =14.412 grad(E)=0.178 E(BOND)=14.619 E(ANGL)=11.218 | | E(DIHE)=3.080 E(IMPR)=3.498 E(VDW )=16.674 E(ELEC)=20.976 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14392.780 E(kin)=1463.653 temperature=101.035 | | Etotal =-15856.433 grad(E)=16.515 E(BOND)=920.200 E(ANGL)=558.364 | | E(DIHE)=2270.483 E(IMPR)=138.714 E(VDW )=1333.264 E(ELEC)=-21108.111 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=22.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.433 E(kin)=26.020 temperature=1.796 | | Etotal =97.929 grad(E)=0.368 E(BOND)=17.940 E(ANGL)=21.203 | | E(DIHE)=4.579 E(IMPR)=5.487 E(VDW )=65.021 E(ELEC)=124.877 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.01051 -0.00625 -0.00126 ang. mom. [amu A/ps] : 20897.91850 -49177.10496 -56807.74582 kin. ener. [Kcal/mol] : 0.04390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14855.818 E(kin)=1065.507 temperature=73.551 | | Etotal =-15921.325 grad(E)=16.326 E(BOND)=942.655 E(ANGL)=541.979 | | E(DIHE)=2270.652 E(IMPR)=139.942 E(VDW )=1333.100 E(ELEC)=-21178.313 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=22.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15197.049 E(kin)=1097.998 temperature=75.794 | | Etotal =-16295.047 grad(E)=14.338 E(BOND)=848.709 E(ANGL)=478.204 | | E(DIHE)=2261.519 E(IMPR)=114.281 E(VDW )=1364.001 E(ELEC)=-21396.596 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15071.251 E(kin)=1128.309 temperature=77.886 | | Etotal =-16199.560 grad(E)=14.606 E(BOND)=843.740 E(ANGL)=480.797 | | E(DIHE)=2269.089 E(IMPR)=121.584 E(VDW )=1335.743 E(ELEC)=-21279.980 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=22.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.410 E(kin)=26.094 temperature=1.801 | | Etotal =90.395 grad(E)=0.448 E(BOND)=21.847 E(ANGL)=18.965 | | E(DIHE)=5.676 E(IMPR)=4.022 E(VDW )=17.592 E(ELEC)=74.260 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15258.336 E(kin)=1092.611 temperature=75.422 | | Etotal =-16350.947 grad(E)=13.879 E(BOND)=855.673 E(ANGL)=453.931 | | E(DIHE)=2263.077 E(IMPR)=126.859 E(VDW )=1471.141 E(ELEC)=-21551.560 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=23.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15229.948 E(kin)=1093.435 temperature=75.479 | | Etotal =-16323.383 grad(E)=14.124 E(BOND)=831.346 E(ANGL)=467.259 | | E(DIHE)=2260.280 E(IMPR)=119.283 E(VDW )=1431.879 E(ELEC)=-21462.924 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=21.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.380 E(kin)=12.619 temperature=0.871 | | Etotal =19.840 grad(E)=0.222 E(BOND)=18.574 E(ANGL)=10.547 | | E(DIHE)=1.650 E(IMPR)=6.373 E(VDW )=35.232 E(ELEC)=53.940 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=1.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15150.599 E(kin)=1110.872 temperature=76.683 | | Etotal =-16261.472 grad(E)=14.365 E(BOND)=837.543 E(ANGL)=474.028 | | E(DIHE)=2264.684 E(IMPR)=120.433 E(VDW )=1383.811 E(ELEC)=-21371.452 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.448 E(kin)=26.909 temperature=1.858 | | Etotal =90.086 grad(E)=0.428 E(BOND)=21.202 E(ANGL)=16.771 | | E(DIHE)=6.072 E(IMPR)=5.452 E(VDW )=55.551 E(ELEC)=112.157 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15250.043 E(kin)=1100.525 temperature=75.968 | | Etotal =-16350.568 grad(E)=13.798 E(BOND)=833.359 E(ANGL)=463.347 | | E(DIHE)=2263.143 E(IMPR)=118.455 E(VDW )=1395.865 E(ELEC)=-21452.039 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=20.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15253.551 E(kin)=1085.734 temperature=74.947 | | Etotal =-16339.285 grad(E)=14.035 E(BOND)=830.773 E(ANGL)=470.466 | | E(DIHE)=2262.738 E(IMPR)=119.142 E(VDW )=1433.498 E(ELEC)=-21485.122 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=22.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.436 E(kin)=8.162 temperature=0.563 | | Etotal =9.996 grad(E)=0.134 E(BOND)=16.476 E(ANGL)=7.092 | | E(DIHE)=1.237 E(IMPR)=4.155 E(VDW )=30.940 E(ELEC)=42.907 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15184.917 E(kin)=1102.493 temperature=76.104 | | Etotal =-16287.409 grad(E)=14.255 E(BOND)=835.286 E(ANGL)=472.841 | | E(DIHE)=2264.036 E(IMPR)=120.003 E(VDW )=1400.373 E(ELEC)=-21409.342 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.477 E(kin)=25.404 temperature=1.754 | | Etotal =82.396 grad(E)=0.390 E(BOND)=20.009 E(ANGL)=14.391 | | E(DIHE)=5.092 E(IMPR)=5.093 E(VDW )=54.083 E(ELEC)=108.955 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15221.733 E(kin)=1083.853 temperature=74.817 | | Etotal =-16305.586 grad(E)=14.226 E(BOND)=842.001 E(ANGL)=487.662 | | E(DIHE)=2263.761 E(IMPR)=122.894 E(VDW )=1335.552 E(ELEC)=-21388.892 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=21.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15234.960 E(kin)=1082.980 temperature=74.757 | | Etotal =-16317.939 grad(E)=14.080 E(BOND)=827.208 E(ANGL)=473.544 | | E(DIHE)=2266.322 E(IMPR)=119.096 E(VDW )=1363.963 E(ELEC)=-21397.054 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=21.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.514 E(kin)=6.482 temperature=0.447 | | Etotal =12.378 grad(E)=0.093 E(BOND)=12.664 E(ANGL)=11.732 | | E(DIHE)=2.734 E(IMPR)=3.790 E(VDW )=16.169 E(ELEC)=18.535 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15197.427 E(kin)=1097.614 temperature=75.767 | | Etotal =-16295.042 grad(E)=14.211 E(BOND)=833.267 E(ANGL)=473.017 | | E(DIHE)=2264.607 E(IMPR)=119.776 E(VDW )=1391.271 E(ELEC)=-21406.270 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=21.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.536 E(kin)=23.789 temperature=1.642 | | Etotal =72.835 grad(E)=0.350 E(BOND)=18.778 E(ANGL)=13.778 | | E(DIHE)=4.722 E(IMPR)=4.817 E(VDW )=50.077 E(ELEC)=94.961 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : -0.00796 0.01414 -0.00866 ang. mom. [amu A/ps] : -38310.50655 -58629.27180 -10808.52845 kin. ener. [Kcal/mol] : 0.09825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15574.183 E(kin)=731.403 temperature=50.488 | | Etotal =-16305.586 grad(E)=14.226 E(BOND)=842.001 E(ANGL)=487.662 | | E(DIHE)=2263.761 E(IMPR)=122.894 E(VDW )=1335.552 E(ELEC)=-21388.892 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=21.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15982.076 E(kin)=745.178 temperature=51.439 | | Etotal =-16727.253 grad(E)=11.500 E(BOND)=759.022 E(ANGL)=385.928 | | E(DIHE)=2258.419 E(IMPR)=101.021 E(VDW )=1404.376 E(ELEC)=-21665.862 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=22.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15834.394 E(kin)=773.946 temperature=53.425 | | Etotal =-16608.340 grad(E)=12.080 E(BOND)=756.354 E(ANGL)=404.455 | | E(DIHE)=2264.002 E(IMPR)=105.041 E(VDW )=1348.853 E(ELEC)=-21516.949 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=21.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.571 E(kin)=28.341 temperature=1.956 | | Etotal =101.296 grad(E)=0.552 E(BOND)=17.305 E(ANGL)=23.701 | | E(DIHE)=3.229 E(IMPR)=5.754 E(VDW )=30.902 E(ELEC)=92.692 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16023.440 E(kin)=721.480 temperature=49.803 | | Etotal =-16744.920 grad(E)=11.414 E(BOND)=771.946 E(ANGL)=378.131 | | E(DIHE)=2255.503 E(IMPR)=102.936 E(VDW )=1493.015 E(ELEC)=-21773.349 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16010.096 E(kin)=728.678 temperature=50.300 | | Etotal =-16738.774 grad(E)=11.445 E(BOND)=742.246 E(ANGL)=385.179 | | E(DIHE)=2257.393 E(IMPR)=100.883 E(VDW )=1473.867 E(ELEC)=-21726.477 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=20.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.098 E(kin)=9.806 temperature=0.677 | | Etotal =10.938 grad(E)=0.191 E(BOND)=15.873 E(ANGL)=7.387 | | E(DIHE)=2.687 E(IMPR)=2.437 E(VDW )=38.646 E(ELEC)=47.733 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15922.245 E(kin)=751.312 temperature=51.862 | | Etotal =-16673.557 grad(E)=11.763 E(BOND)=749.300 E(ANGL)=394.817 | | E(DIHE)=2260.698 E(IMPR)=102.962 E(VDW )=1411.360 E(ELEC)=-21621.713 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=21.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.073 E(kin)=31.016 temperature=2.141 | | Etotal =97.178 grad(E)=0.521 E(BOND)=18.040 E(ANGL)=20.026 | | E(DIHE)=4.443 E(IMPR)=4.883 E(VDW )=71.633 E(ELEC)=128.104 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16021.470 E(kin)=721.490 temperature=49.804 | | Etotal =-16742.960 grad(E)=11.374 E(BOND)=738.487 E(ANGL)=377.296 | | E(DIHE)=2261.319 E(IMPR)=102.901 E(VDW )=1480.570 E(ELEC)=-21732.699 | | E(HARM)=0.000 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=20.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16022.736 E(kin)=724.092 temperature=49.984 | | Etotal =-16746.829 grad(E)=11.390 E(BOND)=741.433 E(ANGL)=382.352 | | E(DIHE)=2257.241 E(IMPR)=98.434 E(VDW )=1483.114 E(ELEC)=-21737.956 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=21.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.709 E(kin)=6.750 temperature=0.466 | | Etotal =6.605 grad(E)=0.104 E(BOND)=14.550 E(ANGL)=6.103 | | E(DIHE)=1.992 E(IMPR)=4.004 E(VDW )=6.812 E(ELEC)=15.300 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=1.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15955.742 E(kin)=742.239 temperature=51.236 | | Etotal =-16697.981 grad(E)=11.639 E(BOND)=746.678 E(ANGL)=390.662 | | E(DIHE)=2259.545 E(IMPR)=101.453 E(VDW )=1435.278 E(ELEC)=-21660.461 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=21.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.838 E(kin)=28.656 temperature=1.978 | | Etotal =86.622 grad(E)=0.464 E(BOND)=17.358 E(ANGL)=17.729 | | E(DIHE)=4.140 E(IMPR)=5.079 E(VDW )=67.680 E(ELEC)=118.411 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15981.801 E(kin)=718.566 temperature=49.602 | | Etotal =-16700.366 grad(E)=11.723 E(BOND)=754.998 E(ANGL)=389.132 | | E(DIHE)=2257.127 E(IMPR)=108.222 E(VDW )=1456.616 E(ELEC)=-21692.251 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=19.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16001.864 E(kin)=719.630 temperature=49.676 | | Etotal =-16721.494 grad(E)=11.476 E(BOND)=743.919 E(ANGL)=387.373 | | E(DIHE)=2261.188 E(IMPR)=101.377 E(VDW )=1456.592 E(ELEC)=-21699.257 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=20.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.979 E(kin)=6.022 temperature=0.416 | | Etotal =14.142 grad(E)=0.103 E(BOND)=13.754 E(ANGL)=7.550 | | E(DIHE)=3.652 E(IMPR)=2.496 E(VDW )=10.579 E(ELEC)=20.303 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=0.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15967.273 E(kin)=736.587 temperature=50.846 | | Etotal =-16703.859 grad(E)=11.598 E(BOND)=745.988 E(ANGL)=389.839 | | E(DIHE)=2259.956 E(IMPR)=101.434 E(VDW )=1440.607 E(ELEC)=-21670.160 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=21.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.105 E(kin)=26.847 temperature=1.853 | | Etotal =76.034 grad(E)=0.411 E(BOND)=16.574 E(ANGL)=15.875 | | E(DIHE)=4.086 E(IMPR)=4.573 E(VDW )=59.570 E(ELEC)=104.409 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 SELRPN: 849 atoms have been selected out of 4860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 SELRPN: 4860 atoms have been selected out of 4860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 SELRPN: 5 atoms have been selected out of 4860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 SELRPN: 7 atoms have been selected out of 4860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 SELRPN: 6 atoms have been selected out of 4860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 95 atoms have been selected out of 4860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 SELRPN: 102 atoms have been selected out of 4860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4860 atoms have been selected out of 4860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00425 -0.01274 -0.00204 ang. mom. [amu A/ps] : -3681.52345 -22329.17096 21448.54402 kin. ener. [Kcal/mol] : 0.05361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16335.953 E(kin)=364.413 temperature=25.155 | | Etotal =-16700.366 grad(E)=11.723 E(BOND)=754.998 E(ANGL)=389.132 | | E(DIHE)=2257.127 E(IMPR)=108.222 E(VDW )=1456.616 E(ELEC)=-21692.251 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=19.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16741.266 E(kin)=378.026 temperature=26.095 | | Etotal =-17119.292 grad(E)=8.067 E(BOND)=661.113 E(ANGL)=304.190 | | E(DIHE)=2256.665 E(IMPR)=83.675 E(VDW )=1459.237 E(ELEC)=-21911.003 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=19.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16596.174 E(kin)=411.497 temperature=28.405 | | Etotal =-17007.672 grad(E)=8.819 E(BOND)=668.325 E(ANGL)=328.241 | | E(DIHE)=2258.311 E(IMPR)=86.462 E(VDW )=1436.562 E(ELEC)=-21811.357 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=19.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.400 E(kin)=28.775 temperature=1.986 | | Etotal =100.649 grad(E)=0.756 E(BOND)=20.354 E(ANGL)=19.826 | | E(DIHE)=3.121 E(IMPR)=4.191 E(VDW )=10.846 E(ELEC)=69.219 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=0.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16787.162 E(kin)=364.106 temperature=25.134 | | Etotal =-17151.268 grad(E)=7.703 E(BOND)=675.180 E(ANGL)=292.840 | | E(DIHE)=2252.600 E(IMPR)=82.104 E(VDW )=1531.086 E(ELEC)=-22012.314 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16768.243 E(kin)=367.266 temperature=25.352 | | Etotal =-17135.509 grad(E)=7.949 E(BOND)=652.770 E(ANGL)=305.614 | | E(DIHE)=2254.755 E(IMPR)=82.296 E(VDW )=1504.330 E(ELEC)=-21962.139 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=20.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.451 E(kin)=7.736 temperature=0.534 | | Etotal =12.512 grad(E)=0.226 E(BOND)=14.270 E(ANGL)=6.488 | | E(DIHE)=1.658 E(IMPR)=1.971 E(VDW )=20.113 E(ELEC)=31.087 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=0.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16682.208 E(kin)=389.382 temperature=26.879 | | Etotal =-17071.590 grad(E)=8.384 E(BOND)=660.548 E(ANGL)=316.927 | | E(DIHE)=2256.533 E(IMPR)=84.379 E(VDW )=1470.446 E(ELEC)=-21886.748 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=19.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.805 E(kin)=30.545 temperature=2.109 | | Etotal =96.067 grad(E)=0.707 E(BOND)=19.221 E(ANGL)=18.590 | | E(DIHE)=3.067 E(IMPR)=3.881 E(VDW )=37.540 E(ELEC)=92.534 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=0.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16781.566 E(kin)=364.984 temperature=25.195 | | Etotal =-17146.550 grad(E)=7.756 E(BOND)=661.828 E(ANGL)=302.017 | | E(DIHE)=2255.320 E(IMPR)=80.907 E(VDW )=1500.993 E(ELEC)=-21975.784 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=20.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16786.165 E(kin)=361.552 temperature=24.958 | | Etotal =-17147.717 grad(E)=7.857 E(BOND)=650.056 E(ANGL)=302.068 | | E(DIHE)=2252.220 E(IMPR)=81.911 E(VDW )=1525.258 E(ELEC)=-21986.277 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=20.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.634 E(kin)=4.781 temperature=0.330 | | Etotal =5.490 grad(E)=0.119 E(BOND)=11.276 E(ANGL)=5.044 | | E(DIHE)=2.363 E(IMPR)=1.840 E(VDW )=15.422 E(ELEC)=20.844 | | E(HARM)=0.000 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=0.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16716.861 E(kin)=380.105 temperature=26.238 | | Etotal =-17096.966 grad(E)=8.209 E(BOND)=657.051 E(ANGL)=311.974 | | E(DIHE)=2255.095 E(IMPR)=83.556 E(VDW )=1488.717 E(ELEC)=-21919.924 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=19.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.615 E(kin)=28.315 temperature=1.955 | | Etotal =86.316 grad(E)=0.632 E(BOND)=17.696 E(ANGL)=16.969 | | E(DIHE)=3.502 E(IMPR)=3.539 E(VDW )=41.066 E(ELEC)=89.747 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=0.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16752.335 E(kin)=352.139 temperature=24.308 | | Etotal =-17104.474 grad(E)=8.325 E(BOND)=661.343 E(ANGL)=317.097 | | E(DIHE)=2255.504 E(IMPR)=84.454 E(VDW )=1455.207 E(ELEC)=-21906.029 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16770.455 E(kin)=358.509 temperature=24.748 | | Etotal =-17128.964 grad(E)=7.951 E(BOND)=650.645 E(ANGL)=304.837 | | E(DIHE)=2254.946 E(IMPR)=82.440 E(VDW )=1472.485 E(ELEC)=-21921.529 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.373 E(kin)=3.433 temperature=0.237 | | Etotal =10.404 grad(E)=0.125 E(BOND)=11.520 E(ANGL)=4.468 | | E(DIHE)=1.441 E(IMPR)=1.496 E(VDW )=14.854 E(ELEC)=23.143 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=0.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16730.259 E(kin)=374.706 temperature=25.866 | | Etotal =-17104.965 grad(E)=8.144 E(BOND)=655.449 E(ANGL)=310.190 | | E(DIHE)=2255.058 E(IMPR)=83.277 E(VDW )=1484.659 E(ELEC)=-21920.325 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=20.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.497 E(kin)=26.300 temperature=1.815 | | Etotal =76.203 grad(E)=0.562 E(BOND)=16.605 E(ANGL)=15.182 | | E(DIHE)=3.118 E(IMPR)=3.192 E(VDW )=37.005 E(ELEC)=78.583 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=0.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.48003 -0.87058 -25.30971 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 14580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17104.474 grad(E)=8.325 E(BOND)=661.343 E(ANGL)=317.097 | | E(DIHE)=2255.504 E(IMPR)=84.454 E(VDW )=1455.207 E(ELEC)=-21906.029 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17112.646 grad(E)=8.022 E(BOND)=657.605 E(ANGL)=313.590 | | E(DIHE)=2255.481 E(IMPR)=83.580 E(VDW )=1455.109 E(ELEC)=-21905.902 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.486 grad(E)=5.590 E(BOND)=628.882 E(ANGL)=288.007 | | E(DIHE)=2255.318 E(IMPR)=78.342 E(VDW )=1454.313 E(ELEC)=-21904.763 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=20.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17218.207 grad(E)=5.023 E(BOND)=598.524 E(ANGL)=269.102 | | E(DIHE)=2255.203 E(IMPR)=81.570 E(VDW )=1453.217 E(ELEC)=-21902.588 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=20.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.642 grad(E)=7.826 E(BOND)=578.070 E(ANGL)=265.261 | | E(DIHE)=2254.188 E(IMPR)=95.762 E(VDW )=1451.862 E(ELEC)=-21901.245 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=20.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.226 grad(E)=4.023 E(BOND)=584.196 E(ANGL)=265.903 | | E(DIHE)=2254.573 E(IMPR)=75.965 E(VDW )=1452.374 E(ELEC)=-21901.807 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=20.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17266.023 grad(E)=2.491 E(BOND)=572.428 E(ANGL)=259.905 | | E(DIHE)=2254.568 E(IMPR)=71.645 E(VDW )=1451.103 E(ELEC)=-21902.176 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=20.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.053 grad(E)=2.605 E(BOND)=567.566 E(ANGL)=256.334 | | E(DIHE)=2254.637 E(IMPR)=71.767 E(VDW )=1449.783 E(ELEC)=-21902.629 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.910 grad(E)=3.396 E(BOND)=563.742 E(ANGL)=252.895 | | E(DIHE)=2254.804 E(IMPR)=72.649 E(VDW )=1447.913 E(ELEC)=-21905.424 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=20.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.539 grad(E)=2.708 E(BOND)=564.002 E(ANGL)=253.230 | | E(DIHE)=2254.759 E(IMPR)=70.616 E(VDW )=1448.248 E(ELEC)=-21904.893 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=20.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.869 grad(E)=2.911 E(BOND)=560.972 E(ANGL)=250.281 | | E(DIHE)=2254.641 E(IMPR)=70.531 E(VDW )=1446.040 E(ELEC)=-21907.965 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=20.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17298.871 grad(E)=2.872 E(BOND)=560.980 E(ANGL)=250.302 | | E(DIHE)=2254.642 E(IMPR)=70.432 E(VDW )=1446.068 E(ELEC)=-21907.924 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=20.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17312.024 grad(E)=2.302 E(BOND)=559.230 E(ANGL)=247.579 | | E(DIHE)=2254.474 E(IMPR)=67.728 E(VDW )=1444.108 E(ELEC)=-21911.929 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=20.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17312.371 grad(E)=2.686 E(BOND)=559.400 E(ANGL)=247.386 | | E(DIHE)=2254.453 E(IMPR)=68.482 E(VDW )=1443.776 E(ELEC)=-21912.691 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=20.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17321.725 grad(E)=2.920 E(BOND)=559.367 E(ANGL)=245.287 | | E(DIHE)=2254.297 E(IMPR)=69.506 E(VDW )=1441.882 E(ELEC)=-21918.986 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=20.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.148 grad(E)=2.372 E(BOND)=559.002 E(ANGL)=245.421 | | E(DIHE)=2254.318 E(IMPR)=67.948 E(VDW )=1442.171 E(ELEC)=-21917.905 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=20.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17333.220 grad(E)=1.741 E(BOND)=558.897 E(ANGL)=243.076 | | E(DIHE)=2254.307 E(IMPR)=66.176 E(VDW )=1441.060 E(ELEC)=-21923.605 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=20.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17336.070 grad(E)=2.503 E(BOND)=560.656 E(ANGL)=242.249 | | E(DIHE)=2254.343 E(IMPR)=67.736 E(VDW )=1440.348 E(ELEC)=-21928.291 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=20.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17350.983 grad(E)=2.473 E(BOND)=562.161 E(ANGL)=240.300 | | E(DIHE)=2254.224 E(IMPR)=68.093 E(VDW )=1438.649 E(ELEC)=-21941.268 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=21.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.059 grad(E)=2.655 E(BOND)=562.528 E(ANGL)=240.364 | | E(DIHE)=2254.219 E(IMPR)=68.665 E(VDW )=1438.561 E(ELEC)=-21942.259 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=21.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17356.730 grad(E)=4.362 E(BOND)=566.353 E(ANGL)=240.704 | | E(DIHE)=2253.875 E(IMPR)=74.098 E(VDW )=1437.867 E(ELEC)=-21956.625 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=21.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17360.302 grad(E)=2.491 E(BOND)=563.722 E(ANGL)=240.021 | | E(DIHE)=2253.982 E(IMPR)=68.199 E(VDW )=1437.975 E(ELEC)=-21951.132 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=21.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.699 grad(E)=1.467 E(BOND)=565.207 E(ANGL)=239.051 | | E(DIHE)=2253.862 E(IMPR)=65.881 E(VDW )=1437.662 E(ELEC)=-21958.401 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=21.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17369.931 grad(E)=1.675 E(BOND)=565.934 E(ANGL)=239.072 | | E(DIHE)=2253.845 E(IMPR)=66.229 E(VDW )=1437.652 E(ELEC)=-21959.732 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.504 grad(E)=1.433 E(BOND)=565.501 E(ANGL)=237.998 | | E(DIHE)=2253.530 E(IMPR)=65.520 E(VDW )=1437.524 E(ELEC)=-21962.552 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=20.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17375.977 grad(E)=1.880 E(BOND)=565.793 E(ANGL)=237.873 | | E(DIHE)=2253.416 E(IMPR)=66.126 E(VDW )=1437.514 E(ELEC)=-21963.642 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=20.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.972 grad(E)=2.707 E(BOND)=565.563 E(ANGL)=237.174 | | E(DIHE)=2253.152 E(IMPR)=67.645 E(VDW )=1437.282 E(ELEC)=-21967.490 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=20.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17380.491 grad(E)=1.965 E(BOND)=565.401 E(ANGL)=237.203 | | E(DIHE)=2253.214 E(IMPR)=66.137 E(VDW )=1437.311 E(ELEC)=-21966.517 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=20.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17386.963 grad(E)=1.339 E(BOND)=564.192 E(ANGL)=236.435 | | E(DIHE)=2253.431 E(IMPR)=64.891 E(VDW )=1437.343 E(ELEC)=-21969.794 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=20.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17388.457 grad(E)=1.824 E(BOND)=564.181 E(ANGL)=236.506 | | E(DIHE)=2253.626 E(IMPR)=65.634 E(VDW )=1437.493 E(ELEC)=-21972.290 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=20.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17394.900 grad(E)=1.842 E(BOND)=562.565 E(ANGL)=236.393 | | E(DIHE)=2254.154 E(IMPR)=65.630 E(VDW )=1438.051 E(ELEC)=-21977.815 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=20.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.924 grad(E)=1.733 E(BOND)=562.560 E(ANGL)=236.344 | | E(DIHE)=2254.121 E(IMPR)=65.404 E(VDW )=1438.007 E(ELEC)=-21977.497 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=20.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17398.977 grad(E)=1.957 E(BOND)=561.354 E(ANGL)=236.257 | | E(DIHE)=2253.919 E(IMPR)=66.666 E(VDW )=1438.749 E(ELEC)=-21981.870 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=20.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17399.394 grad(E)=1.443 E(BOND)=561.308 E(ANGL)=236.104 | | E(DIHE)=2253.961 E(IMPR)=65.550 E(VDW )=1438.543 E(ELEC)=-21980.848 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=20.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.507 grad(E)=1.049 E(BOND)=560.253 E(ANGL)=235.691 | | E(DIHE)=2253.582 E(IMPR)=65.084 E(VDW )=1439.140 E(ELEC)=-21983.126 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=20.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17403.997 grad(E)=1.392 E(BOND)=560.138 E(ANGL)=235.746 | | E(DIHE)=2253.409 E(IMPR)=65.650 E(VDW )=1439.468 E(ELEC)=-21984.227 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=20.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17408.884 grad(E)=1.717 E(BOND)=559.733 E(ANGL)=235.098 | | E(DIHE)=2253.180 E(IMPR)=66.268 E(VDW )=1440.576 E(ELEC)=-21989.424 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=19.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.983 grad(E)=1.986 E(BOND)=559.824 E(ANGL)=235.111 | | E(DIHE)=2253.147 E(IMPR)=66.765 E(VDW )=1440.781 E(ELEC)=-21990.278 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=19.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.877 grad(E)=1.511 E(BOND)=561.130 E(ANGL)=235.322 | | E(DIHE)=2252.934 E(IMPR)=66.193 E(VDW )=1442.579 E(ELEC)=-21997.557 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=19.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.879 grad(E)=1.483 E(BOND)=561.088 E(ANGL)=235.306 | | E(DIHE)=2252.937 E(IMPR)=66.148 E(VDW )=1442.543 E(ELEC)=-21997.425 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=19.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.937 grad(E)=1.134 E(BOND)=561.513 E(ANGL)=235.183 | | E(DIHE)=2252.975 E(IMPR)=65.672 E(VDW )=1443.701 E(ELEC)=-22002.418 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=19.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.204 grad(E)=1.705 E(BOND)=562.672 E(ANGL)=235.532 | | E(DIHE)=2253.031 E(IMPR)=66.442 E(VDW )=1444.897 E(ELEC)=-22007.156 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=19.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.323 grad(E)=2.533 E(BOND)=565.285 E(ANGL)=236.168 | | E(DIHE)=2253.493 E(IMPR)=67.528 E(VDW )=1447.646 E(ELEC)=-22016.769 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.528 grad(E)=1.446 E(BOND)=563.965 E(ANGL)=235.724 | | E(DIHE)=2253.311 E(IMPR)=65.731 E(VDW )=1446.566 E(ELEC)=-22013.165 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=19.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.864 grad(E)=1.038 E(BOND)=564.057 E(ANGL)=235.113 | | E(DIHE)=2253.425 E(IMPR)=65.275 E(VDW )=1447.811 E(ELEC)=-22016.867 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=19.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17426.471 grad(E)=1.431 E(BOND)=564.501 E(ANGL)=234.962 | | E(DIHE)=2253.512 E(IMPR)=65.821 E(VDW )=1448.662 E(ELEC)=-22019.251 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=19.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17429.547 grad(E)=1.634 E(BOND)=565.238 E(ANGL)=234.350 | | E(DIHE)=2253.501 E(IMPR)=65.766 E(VDW )=1451.061 E(ELEC)=-22024.833 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=19.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17429.679 grad(E)=1.337 E(BOND)=564.972 E(ANGL)=234.368 | | E(DIHE)=2253.500 E(IMPR)=65.376 E(VDW )=1450.640 E(ELEC)=-22023.894 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=19.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.626 grad(E)=1.123 E(BOND)=565.503 E(ANGL)=233.877 | | E(DIHE)=2253.527 E(IMPR)=65.271 E(VDW )=1452.391 E(ELEC)=-22028.589 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=19.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.635 grad(E)=1.186 E(BOND)=565.569 E(ANGL)=233.872 | | E(DIHE)=2253.530 E(IMPR)=65.361 E(VDW )=1452.497 E(ELEC)=-22028.861 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=19.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.587 grad(E)=0.990 E(BOND)=565.670 E(ANGL)=233.715 | | E(DIHE)=2253.505 E(IMPR)=65.145 E(VDW )=1453.953 E(ELEC)=-22032.937 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.809 grad(E)=1.278 E(BOND)=565.939 E(ANGL)=233.803 | | E(DIHE)=2253.502 E(IMPR)=65.491 E(VDW )=1454.500 E(ELEC)=-22034.400 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=19.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17438.190 grad(E)=1.768 E(BOND)=565.389 E(ANGL)=233.540 | | E(DIHE)=2253.468 E(IMPR)=66.270 E(VDW )=1456.516 E(ELEC)=-22038.695 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=19.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17438.349 grad(E)=1.392 E(BOND)=565.388 E(ANGL)=233.518 | | E(DIHE)=2253.471 E(IMPR)=65.689 E(VDW )=1456.098 E(ELEC)=-22037.838 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.355 grad(E)=0.982 E(BOND)=564.183 E(ANGL)=232.979 | | E(DIHE)=2253.375 E(IMPR)=65.151 E(VDW )=1457.880 E(ELEC)=-22040.239 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=19.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.460 grad(E)=1.162 E(BOND)=564.061 E(ANGL)=232.960 | | E(DIHE)=2253.357 E(IMPR)=65.325 E(VDW )=1458.298 E(ELEC)=-22040.777 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=19.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.396 grad(E)=1.343 E(BOND)=562.913 E(ANGL)=232.452 | | E(DIHE)=2253.331 E(IMPR)=65.553 E(VDW )=1459.656 E(ELEC)=-22042.639 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=19.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.418 grad(E)=1.210 E(BOND)=562.985 E(ANGL)=232.477 | | E(DIHE)=2253.333 E(IMPR)=65.393 E(VDW )=1459.522 E(ELEC)=-22042.461 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=19.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.528 grad(E)=0.863 E(BOND)=562.551 E(ANGL)=232.209 | | E(DIHE)=2253.406 E(IMPR)=64.950 E(VDW )=1460.794 E(ELEC)=-22044.840 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.540 grad(E)=0.929 E(BOND)=562.556 E(ANGL)=232.215 | | E(DIHE)=2253.414 E(IMPR)=65.001 E(VDW )=1460.904 E(ELEC)=-22045.040 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=19.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.390 grad(E)=0.685 E(BOND)=562.773 E(ANGL)=232.340 | | E(DIHE)=2253.203 E(IMPR)=64.729 E(VDW )=1461.745 E(ELEC)=-22047.628 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=19.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.916 grad(E)=0.998 E(BOND)=563.296 E(ANGL)=232.659 | | E(DIHE)=2253.029 E(IMPR)=65.017 E(VDW )=1462.523 E(ELEC)=-22049.928 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=19.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17450.151 grad(E)=1.251 E(BOND)=564.157 E(ANGL)=232.875 | | E(DIHE)=2252.598 E(IMPR)=65.163 E(VDW )=1464.087 E(ELEC)=-22054.609 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=19.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.159 grad(E)=1.180 E(BOND)=564.079 E(ANGL)=232.841 | | E(DIHE)=2252.621 E(IMPR)=65.078 E(VDW )=1463.996 E(ELEC)=-22054.346 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=19.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.107 grad(E)=1.212 E(BOND)=564.723 E(ANGL)=232.591 | | E(DIHE)=2252.542 E(IMPR)=64.870 E(VDW )=1465.511 E(ELEC)=-22057.977 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=19.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.141 grad(E)=1.063 E(BOND)=564.601 E(ANGL)=232.587 | | E(DIHE)=2252.550 E(IMPR)=64.725 E(VDW )=1465.329 E(ELEC)=-22057.557 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=19.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.099 grad(E)=0.848 E(BOND)=564.832 E(ANGL)=231.910 | | E(DIHE)=2252.415 E(IMPR)=64.551 E(VDW )=1466.374 E(ELEC)=-22059.795 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=19.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.195 grad(E)=1.042 E(BOND)=565.007 E(ANGL)=231.796 | | E(DIHE)=2252.381 E(IMPR)=64.742 E(VDW )=1466.675 E(ELEC)=-22060.414 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=19.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.500 grad(E)=1.385 E(BOND)=565.900 E(ANGL)=231.401 | | E(DIHE)=2252.202 E(IMPR)=65.194 E(VDW )=1467.978 E(ELEC)=-22063.754 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=19.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17455.670 grad(E)=1.000 E(BOND)=565.592 E(ANGL)=231.448 | | E(DIHE)=2252.245 E(IMPR)=64.731 E(VDW )=1467.637 E(ELEC)=-22062.909 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=19.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.439 grad(E)=0.738 E(BOND)=566.237 E(ANGL)=231.461 | | E(DIHE)=2252.220 E(IMPR)=64.347 E(VDW )=1468.488 E(ELEC)=-22065.749 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=19.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.617 grad(E)=0.965 E(BOND)=566.676 E(ANGL)=231.567 | | E(DIHE)=2252.213 E(IMPR)=64.477 E(VDW )=1468.874 E(ELEC)=-22066.976 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=19.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17458.695 grad(E)=1.471 E(BOND)=567.240 E(ANGL)=231.771 | | E(DIHE)=2252.358 E(IMPR)=64.718 E(VDW )=1470.206 E(ELEC)=-22070.551 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=19.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17458.907 grad(E)=1.009 E(BOND)=566.997 E(ANGL)=231.660 | | E(DIHE)=2252.315 E(IMPR)=64.274 E(VDW )=1469.811 E(ELEC)=-22069.521 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=19.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.595 grad(E)=0.630 E(BOND)=566.751 E(ANGL)=231.602 | | E(DIHE)=2252.496 E(IMPR)=63.828 E(VDW )=1470.780 E(ELEC)=-22071.638 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=19.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.772 grad(E)=0.791 E(BOND)=566.804 E(ANGL)=231.687 | | E(DIHE)=2252.582 E(IMPR)=63.901 E(VDW )=1471.231 E(ELEC)=-22072.582 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=19.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.457 grad(E)=0.590 E(BOND)=565.752 E(ANGL)=231.376 | | E(DIHE)=2252.550 E(IMPR)=63.834 E(VDW )=1472.211 E(ELEC)=-22073.783 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=19.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.922 grad(E)=0.862 E(BOND)=565.204 E(ANGL)=231.331 | | E(DIHE)=2252.531 E(IMPR)=64.124 E(VDW )=1473.101 E(ELEC)=-22074.823 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=19.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17463.667 grad(E)=1.813 E(BOND)=564.723 E(ANGL)=231.523 | | E(DIHE)=2252.438 E(IMPR)=65.709 E(VDW )=1475.005 E(ELEC)=-22078.675 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=19.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0002 ----------------------- | Etotal =-17464.222 grad(E)=1.043 E(BOND)=564.763 E(ANGL)=231.350 | | E(DIHE)=2252.470 E(IMPR)=64.514 E(VDW )=1474.232 E(ELEC)=-22077.156 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.627 grad(E)=0.762 E(BOND)=564.769 E(ANGL)=231.591 | | E(DIHE)=2252.420 E(IMPR)=64.423 E(VDW )=1475.499 E(ELEC)=-22079.903 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=19.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17465.636 grad(E)=0.824 E(BOND)=564.794 E(ANGL)=231.629 | | E(DIHE)=2252.416 E(IMPR)=64.480 E(VDW )=1475.612 E(ELEC)=-22080.141 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=19.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.745 grad(E)=0.670 E(BOND)=564.747 E(ANGL)=231.720 | | E(DIHE)=2252.394 E(IMPR)=64.343 E(VDW )=1476.448 E(ELEC)=-22081.889 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=19.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17466.826 grad(E)=0.858 E(BOND)=564.791 E(ANGL)=231.792 | | E(DIHE)=2252.388 E(IMPR)=64.492 E(VDW )=1476.750 E(ELEC)=-22082.504 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.019 grad(E)=0.793 E(BOND)=564.818 E(ANGL)=231.720 | | E(DIHE)=2252.418 E(IMPR)=64.228 E(VDW )=1477.994 E(ELEC)=-22084.538 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.019 grad(E)=0.794 E(BOND)=564.819 E(ANGL)=231.720 | | E(DIHE)=2252.418 E(IMPR)=64.229 E(VDW )=1477.997 E(ELEC)=-22084.543 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.243 grad(E)=0.680 E(BOND)=564.855 E(ANGL)=231.397 | | E(DIHE)=2252.337 E(IMPR)=63.959 E(VDW )=1479.093 E(ELEC)=-22086.146 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=19.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.289 grad(E)=0.819 E(BOND)=564.919 E(ANGL)=231.357 | | E(DIHE)=2252.320 E(IMPR)=64.036 E(VDW )=1479.358 E(ELEC)=-22086.523 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=19.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17470.425 grad(E)=0.975 E(BOND)=565.468 E(ANGL)=231.098 | | E(DIHE)=2252.198 E(IMPR)=64.098 E(VDW )=1480.813 E(ELEC)=-22089.325 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=19.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17470.438 grad(E)=0.878 E(BOND)=565.390 E(ANGL)=231.107 | | E(DIHE)=2252.209 E(IMPR)=64.018 E(VDW )=1480.671 E(ELEC)=-22089.058 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.605 grad(E)=0.696 E(BOND)=566.258 E(ANGL)=231.096 | | E(DIHE)=2252.118 E(IMPR)=64.031 E(VDW )=1482.079 E(ELEC)=-22092.431 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=19.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.605 grad(E)=0.707 E(BOND)=566.276 E(ANGL)=231.099 | | E(DIHE)=2252.117 E(IMPR)=64.043 E(VDW )=1482.103 E(ELEC)=-22092.486 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=19.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.683 grad(E)=0.499 E(BOND)=566.730 E(ANGL)=231.128 | | E(DIHE)=2252.089 E(IMPR)=63.948 E(VDW )=1483.161 E(ELEC)=-22094.978 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=19.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17472.916 grad(E)=0.693 E(BOND)=567.253 E(ANGL)=231.264 | | E(DIHE)=2252.072 E(IMPR)=64.094 E(VDW )=1483.948 E(ELEC)=-22096.789 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=19.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17473.601 grad(E)=1.291 E(BOND)=567.540 E(ANGL)=231.109 | | E(DIHE)=2251.992 E(IMPR)=64.676 E(VDW )=1485.758 E(ELEC)=-22099.901 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=19.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17473.780 grad(E)=0.861 E(BOND)=567.376 E(ANGL)=231.114 | | E(DIHE)=2252.015 E(IMPR)=64.233 E(VDW )=1485.185 E(ELEC)=-22098.931 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=19.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.787 grad(E)=0.649 E(BOND)=567.214 E(ANGL)=230.942 | | E(DIHE)=2251.920 E(IMPR)=64.181 E(VDW )=1486.493 E(ELEC)=-22100.752 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=19.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17474.816 grad(E)=0.759 E(BOND)=567.221 E(ANGL)=230.934 | | E(DIHE)=2251.902 E(IMPR)=64.270 E(VDW )=1486.758 E(ELEC)=-22101.114 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=19.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17475.877 grad(E)=0.611 E(BOND)=566.764 E(ANGL)=230.886 | | E(DIHE)=2251.855 E(IMPR)=64.107 E(VDW )=1488.233 E(ELEC)=-22102.935 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=19.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17475.997 grad(E)=0.823 E(BOND)=566.633 E(ANGL)=230.916 | | E(DIHE)=2251.837 E(IMPR)=64.253 E(VDW )=1488.932 E(ELEC)=-22103.782 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=19.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.031 grad(E)=0.833 E(BOND)=566.373 E(ANGL)=231.154 | | E(DIHE)=2251.872 E(IMPR)=64.177 E(VDW )=1491.324 E(ELEC)=-22107.194 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17477.048 grad(E)=0.736 E(BOND)=566.374 E(ANGL)=231.108 | | E(DIHE)=2251.867 E(IMPR)=64.110 E(VDW )=1491.058 E(ELEC)=-22106.820 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=19.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17478.049 grad(E)=0.558 E(BOND)=566.406 E(ANGL)=231.227 | | E(DIHE)=2251.838 E(IMPR)=64.076 E(VDW )=1492.833 E(ELEC)=-22109.744 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=19.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.086 grad(E)=0.666 E(BOND)=566.459 E(ANGL)=231.286 | | E(DIHE)=2251.832 E(IMPR)=64.176 E(VDW )=1493.250 E(ELEC)=-22110.420 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17478.983 grad(E)=0.697 E(BOND)=566.524 E(ANGL)=231.164 | | E(DIHE)=2251.875 E(IMPR)=64.074 E(VDW )=1495.115 E(ELEC)=-22113.127 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=19.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.986 grad(E)=0.742 E(BOND)=566.544 E(ANGL)=231.165 | | E(DIHE)=2251.878 E(IMPR)=64.096 E(VDW )=1495.239 E(ELEC)=-22113.304 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=19.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.712 grad(E)=0.775 E(BOND)=566.453 E(ANGL)=230.841 | | E(DIHE)=2251.934 E(IMPR)=64.002 E(VDW )=1497.394 E(ELEC)=-22115.721 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=19.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17479.741 grad(E)=0.638 E(BOND)=566.441 E(ANGL)=230.875 | | E(DIHE)=2251.924 E(IMPR)=63.920 E(VDW )=1497.041 E(ELEC)=-22115.329 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=19.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.562 grad(E)=0.484 E(BOND)=566.191 E(ANGL)=230.582 | | E(DIHE)=2251.931 E(IMPR)=63.888 E(VDW )=1498.454 E(ELEC)=-22116.934 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=19.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.813 grad(E)=0.721 E(BOND)=566.139 E(ANGL)=230.419 | | E(DIHE)=2251.942 E(IMPR)=64.053 E(VDW )=1499.790 E(ELEC)=-22118.432 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=19.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17481.034 grad(E)=1.380 E(BOND)=566.634 E(ANGL)=230.423 | | E(DIHE)=2251.936 E(IMPR)=64.858 E(VDW )=1502.612 E(ELEC)=-22122.741 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=19.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17481.411 grad(E)=0.701 E(BOND)=566.355 E(ANGL)=230.380 | | E(DIHE)=2251.937 E(IMPR)=64.141 E(VDW )=1501.355 E(ELEC)=-22120.836 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=19.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.259 grad(E)=0.472 E(BOND)=566.752 E(ANGL)=230.511 | | E(DIHE)=2251.839 E(IMPR)=64.215 E(VDW )=1502.745 E(ELEC)=-22123.600 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=19.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.529 grad(E)=0.635 E(BOND)=567.342 E(ANGL)=230.765 | | E(DIHE)=2251.748 E(IMPR)=64.470 E(VDW )=1504.105 E(ELEC)=-22126.270 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17483.143 grad(E)=1.053 E(BOND)=567.530 E(ANGL)=231.086 | | E(DIHE)=2251.638 E(IMPR)=64.767 E(VDW )=1506.376 E(ELEC)=-22129.877 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17483.217 grad(E)=0.776 E(BOND)=567.447 E(ANGL)=230.981 | | E(DIHE)=2251.664 E(IMPR)=64.536 E(VDW )=1505.809 E(ELEC)=-22128.984 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=19.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.084 grad(E)=0.482 E(BOND)=567.342 E(ANGL)=231.159 | | E(DIHE)=2251.648 E(IMPR)=64.326 E(VDW )=1507.423 E(ELEC)=-22131.333 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17484.147 grad(E)=0.591 E(BOND)=567.376 E(ANGL)=231.268 | | E(DIHE)=2251.644 E(IMPR)=64.364 E(VDW )=1507.995 E(ELEC)=-22132.155 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17484.911 grad(E)=0.449 E(BOND)=567.268 E(ANGL)=231.454 | | E(DIHE)=2251.534 E(IMPR)=64.262 E(VDW )=1509.208 E(ELEC)=-22134.026 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.067 grad(E)=0.641 E(BOND)=567.301 E(ANGL)=231.650 | | E(DIHE)=2251.459 E(IMPR)=64.375 E(VDW )=1510.069 E(ELEC)=-22135.336 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=19.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17485.771 grad(E)=0.849 E(BOND)=567.703 E(ANGL)=232.156 | | E(DIHE)=2251.402 E(IMPR)=64.487 E(VDW )=1511.966 E(ELEC)=-22138.940 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17485.812 grad(E)=0.676 E(BOND)=567.589 E(ANGL)=232.034 | | E(DIHE)=2251.412 E(IMPR)=64.360 E(VDW )=1511.601 E(ELEC)=-22138.255 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=19.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17486.573 grad(E)=0.663 E(BOND)=567.876 E(ANGL)=232.217 | | E(DIHE)=2251.431 E(IMPR)=64.296 E(VDW )=1513.097 E(ELEC)=-22140.917 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17486.574 grad(E)=0.677 E(BOND)=567.885 E(ANGL)=232.223 | | E(DIHE)=2251.432 E(IMPR)=64.304 E(VDW )=1513.130 E(ELEC)=-22140.975 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.292 grad(E)=0.737 E(BOND)=567.974 E(ANGL)=232.057 | | E(DIHE)=2251.471 E(IMPR)=64.365 E(VDW )=1514.665 E(ELEC)=-22143.220 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.294 grad(E)=0.698 E(BOND)=567.961 E(ANGL)=232.060 | | E(DIHE)=2251.469 E(IMPR)=64.338 E(VDW )=1514.585 E(ELEC)=-22143.104 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=19.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.951 grad(E)=0.650 E(BOND)=567.924 E(ANGL)=231.653 | | E(DIHE)=2251.527 E(IMPR)=64.436 E(VDW )=1516.072 E(ELEC)=-22144.947 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=19.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17487.956 grad(E)=0.594 E(BOND)=567.915 E(ANGL)=231.679 | | E(DIHE)=2251.522 E(IMPR)=64.390 E(VDW )=1515.949 E(ELEC)=-22144.796 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=19.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.638 grad(E)=0.408 E(BOND)=567.809 E(ANGL)=231.385 | | E(DIHE)=2251.528 E(IMPR)=64.257 E(VDW )=1516.934 E(ELEC)=-22145.940 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=19.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.781 grad(E)=0.556 E(BOND)=567.844 E(ANGL)=231.239 | | E(DIHE)=2251.535 E(IMPR)=64.314 E(VDW )=1517.640 E(ELEC)=-22146.747 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=19.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17489.445 grad(E)=0.726 E(BOND)=568.200 E(ANGL)=231.309 | | E(DIHE)=2251.601 E(IMPR)=64.226 E(VDW )=1519.118 E(ELEC)=-22149.264 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=19.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17489.449 grad(E)=0.673 E(BOND)=568.162 E(ANGL)=231.297 | | E(DIHE)=2251.596 E(IMPR)=64.201 E(VDW )=1519.011 E(ELEC)=-22149.083 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=19.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17490.066 grad(E)=0.638 E(BOND)=568.594 E(ANGL)=231.464 | | E(DIHE)=2251.707 E(IMPR)=64.102 E(VDW )=1520.376 E(ELEC)=-22151.647 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17490.069 grad(E)=0.591 E(BOND)=568.553 E(ANGL)=231.446 | | E(DIHE)=2251.699 E(IMPR)=64.079 E(VDW )=1520.277 E(ELEC)=-22151.463 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17490.745 grad(E)=0.420 E(BOND)=568.594 E(ANGL)=231.315 | | E(DIHE)=2251.737 E(IMPR)=64.052 E(VDW )=1521.247 E(ELEC)=-22153.029 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17490.881 grad(E)=0.581 E(BOND)=568.717 E(ANGL)=231.283 | | E(DIHE)=2251.765 E(IMPR)=64.196 E(VDW )=1521.927 E(ELEC)=-22154.112 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=19.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17491.456 grad(E)=0.771 E(BOND)=568.676 E(ANGL)=230.804 | | E(DIHE)=2251.924 E(IMPR)=64.178 E(VDW )=1523.537 E(ELEC)=-22156.000 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=19.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17491.499 grad(E)=0.598 E(BOND)=568.650 E(ANGL)=230.882 | | E(DIHE)=2251.890 E(IMPR)=64.081 E(VDW )=1523.197 E(ELEC)=-22155.606 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=19.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.125 grad(E)=0.557 E(BOND)=568.719 E(ANGL)=230.565 | | E(DIHE)=2252.002 E(IMPR)=63.896 E(VDW )=1524.449 E(ELEC)=-22157.215 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=19.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17492.125 grad(E)=0.563 E(BOND)=568.721 E(ANGL)=230.563 | | E(DIHE)=2252.003 E(IMPR)=63.898 E(VDW )=1524.463 E(ELEC)=-22157.233 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=19.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.753 grad(E)=0.523 E(BOND)=569.039 E(ANGL)=230.526 | | E(DIHE)=2252.055 E(IMPR)=63.780 E(VDW )=1525.536 E(ELEC)=-22159.131 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=19.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17492.764 grad(E)=0.596 E(BOND)=569.108 E(ANGL)=230.533 | | E(DIHE)=2252.064 E(IMPR)=63.809 E(VDW )=1525.700 E(ELEC)=-22159.419 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=19.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.065 grad(E)=0.929 E(BOND)=569.561 E(ANGL)=230.634 | | E(DIHE)=2252.147 E(IMPR)=63.995 E(VDW )=1526.983 E(ELEC)=-22161.781 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=19.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17493.182 grad(E)=0.572 E(BOND)=569.373 E(ANGL)=230.578 | | E(DIHE)=2252.117 E(IMPR)=63.769 E(VDW )=1526.536 E(ELEC)=-22160.965 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=19.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.735 grad(E)=0.366 E(BOND)=569.482 E(ANGL)=230.564 | | E(DIHE)=2252.184 E(IMPR)=63.623 E(VDW )=1527.308 E(ELEC)=-22162.285 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17493.863 grad(E)=0.475 E(BOND)=569.661 E(ANGL)=230.608 | | E(DIHE)=2252.237 E(IMPR)=63.642 E(VDW )=1527.906 E(ELEC)=-22163.293 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.477 grad(E)=0.402 E(BOND)=569.493 E(ANGL)=230.285 | | E(DIHE)=2252.217 E(IMPR)=63.684 E(VDW )=1528.687 E(ELEC)=-22164.244 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=19.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17494.542 grad(E)=0.541 E(BOND)=569.487 E(ANGL)=230.186 | | E(DIHE)=2252.210 E(IMPR)=63.786 E(VDW )=1529.042 E(ELEC)=-22164.667 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=19.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.764 grad(E)=1.001 E(BOND)=569.237 E(ANGL)=229.938 | | E(DIHE)=2252.058 E(IMPR)=64.339 E(VDW )=1530.158 E(ELEC)=-22165.928 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=19.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17494.947 grad(E)=0.557 E(BOND)=569.297 E(ANGL)=230.011 | | E(DIHE)=2252.118 E(IMPR)=63.919 E(VDW )=1529.706 E(ELEC)=-22165.423 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=19.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17495.516 grad(E)=0.373 E(BOND)=569.118 E(ANGL)=230.031 | | E(DIHE)=2252.088 E(IMPR)=63.839 E(VDW )=1530.356 E(ELEC)=-22166.384 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=19.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17495.626 grad(E)=0.498 E(BOND)=569.084 E(ANGL)=230.103 | | E(DIHE)=2252.070 E(IMPR)=63.899 E(VDW )=1530.799 E(ELEC)=-22167.026 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=19.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17496.066 grad(E)=0.663 E(BOND)=569.118 E(ANGL)=230.402 | | E(DIHE)=2252.057 E(IMPR)=64.041 E(VDW )=1531.592 E(ELEC)=-22168.759 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=19.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17496.082 grad(E)=0.551 E(BOND)=569.095 E(ANGL)=230.343 | | E(DIHE)=2252.059 E(IMPR)=63.962 E(VDW )=1531.463 E(ELEC)=-22168.482 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=19.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.530 grad(E)=0.504 E(BOND)=569.217 E(ANGL)=230.586 | | E(DIHE)=2252.043 E(IMPR)=63.941 E(VDW )=1532.131 E(ELEC)=-22169.957 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=19.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17496.530 grad(E)=0.494 E(BOND)=569.212 E(ANGL)=230.580 | | E(DIHE)=2252.043 E(IMPR)=63.936 E(VDW )=1532.118 E(ELEC)=-22169.929 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=19.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.955 grad(E)=0.448 E(BOND)=569.247 E(ANGL)=230.563 | | E(DIHE)=2252.010 E(IMPR)=63.911 E(VDW )=1532.601 E(ELEC)=-22170.804 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=19.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17496.970 grad(E)=0.538 E(BOND)=569.271 E(ANGL)=230.571 | | E(DIHE)=2252.003 E(IMPR)=63.956 E(VDW )=1532.712 E(ELEC)=-22171.003 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=19.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17497.365 grad(E)=0.552 E(BOND)=569.309 E(ANGL)=230.461 | | E(DIHE)=2251.994 E(IMPR)=63.879 E(VDW )=1533.374 E(ELEC)=-22171.895 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=19.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17497.369 grad(E)=0.497 E(BOND)=569.297 E(ANGL)=230.466 | | E(DIHE)=2251.995 E(IMPR)=63.860 E(VDW )=1533.311 E(ELEC)=-22171.811 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=19.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17497.788 grad(E)=0.372 E(BOND)=569.408 E(ANGL)=230.432 | | E(DIHE)=2252.056 E(IMPR)=63.717 E(VDW )=1533.792 E(ELEC)=-22172.714 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17497.812 grad(E)=0.462 E(BOND)=569.467 E(ANGL)=230.437 | | E(DIHE)=2252.076 E(IMPR)=63.733 E(VDW )=1533.940 E(ELEC)=-22172.988 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=19.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.212 grad(E)=0.493 E(BOND)=569.825 E(ANGL)=230.544 | | E(DIHE)=2252.096 E(IMPR)=63.649 E(VDW )=1534.519 E(ELEC)=-22174.395 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=19.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.213 grad(E)=0.517 E(BOND)=569.847 E(ANGL)=230.552 | | E(DIHE)=2252.097 E(IMPR)=63.656 E(VDW )=1534.547 E(ELEC)=-22174.463 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=19.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.635 grad(E)=0.422 E(BOND)=570.217 E(ANGL)=230.677 | | E(DIHE)=2252.019 E(IMPR)=63.554 E(VDW )=1535.158 E(ELEC)=-22175.804 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=19.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.636 grad(E)=0.445 E(BOND)=570.242 E(ANGL)=230.688 | | E(DIHE)=2252.014 E(IMPR)=63.561 E(VDW )=1535.193 E(ELEC)=-22175.879 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=19.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17499.084 grad(E)=0.317 E(BOND)=570.289 E(ANGL)=230.525 | | E(DIHE)=2252.073 E(IMPR)=63.453 E(VDW )=1535.685 E(ELEC)=-22176.607 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=19.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17499.184 grad(E)=0.442 E(BOND)=570.403 E(ANGL)=230.455 | | E(DIHE)=2252.118 E(IMPR)=63.461 E(VDW )=1536.058 E(ELEC)=-22177.148 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-17499.484 grad(E)=0.817 E(BOND)=570.249 E(ANGL)=230.084 | | E(DIHE)=2252.090 E(IMPR)=63.801 E(VDW )=1536.976 E(ELEC)=-22178.118 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=19.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17499.558 grad(E)=0.549 E(BOND)=570.263 E(ANGL)=230.178 | | E(DIHE)=2252.098 E(IMPR)=63.591 E(VDW )=1536.691 E(ELEC)=-22177.822 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=19.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17499.933 grad(E)=0.444 E(BOND)=570.182 E(ANGL)=230.042 | | E(DIHE)=2252.062 E(IMPR)=63.595 E(VDW )=1537.339 E(ELEC)=-22178.591 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=19.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17499.933 grad(E)=0.445 E(BOND)=570.182 E(ANGL)=230.042 | | E(DIHE)=2252.062 E(IMPR)=63.595 E(VDW )=1537.340 E(ELEC)=-22178.592 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=19.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.273 grad(E)=0.338 E(BOND)=570.209 E(ANGL)=230.150 | | E(DIHE)=2252.082 E(IMPR)=63.516 E(VDW )=1537.688 E(ELEC)=-22179.349 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17500.330 grad(E)=0.472 E(BOND)=570.262 E(ANGL)=230.238 | | E(DIHE)=2252.096 E(IMPR)=63.556 E(VDW )=1537.905 E(ELEC)=-22179.813 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=19.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.686 grad(E)=0.500 E(BOND)=570.281 E(ANGL)=230.535 | | E(DIHE)=2252.138 E(IMPR)=63.445 E(VDW )=1538.473 E(ELEC)=-22180.941 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=19.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17500.690 grad(E)=0.450 E(BOND)=570.271 E(ANGL)=230.502 | | E(DIHE)=2252.134 E(IMPR)=63.433 E(VDW )=1538.419 E(ELEC)=-22180.835 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=19.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.084 grad(E)=0.354 E(BOND)=570.004 E(ANGL)=230.581 | | E(DIHE)=2252.121 E(IMPR)=63.344 E(VDW )=1538.875 E(ELEC)=-22181.337 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17501.101 grad(E)=0.430 E(BOND)=569.956 E(ANGL)=230.615 | | E(DIHE)=2252.118 E(IMPR)=63.367 E(VDW )=1538.995 E(ELEC)=-22181.466 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=19.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17501.454 grad(E)=0.510 E(BOND)=569.562 E(ANGL)=230.651 | | E(DIHE)=2252.056 E(IMPR)=63.349 E(VDW )=1539.517 E(ELEC)=-22181.855 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=19.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.455 grad(E)=0.481 E(BOND)=569.579 E(ANGL)=230.646 | | E(DIHE)=2252.060 E(IMPR)=63.338 E(VDW )=1539.488 E(ELEC)=-22181.833 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=19.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.751 grad(E)=0.463 E(BOND)=569.479 E(ANGL)=230.752 | | E(DIHE)=2252.003 E(IMPR)=63.391 E(VDW )=1539.902 E(ELEC)=-22182.513 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=19.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.759 grad(E)=0.392 E(BOND)=569.483 E(ANGL)=230.731 | | E(DIHE)=2252.011 E(IMPR)=63.351 E(VDW )=1539.843 E(ELEC)=-22182.418 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=19.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.073 grad(E)=0.275 E(BOND)=569.639 E(ANGL)=230.816 | | E(DIHE)=2252.013 E(IMPR)=63.345 E(VDW )=1540.059 E(ELEC)=-22183.170 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=19.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.211 grad(E)=0.377 E(BOND)=569.924 E(ANGL)=230.981 | | E(DIHE)=2252.018 E(IMPR)=63.421 E(VDW )=1540.330 E(ELEC)=-22184.097 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-17502.505 grad(E)=0.663 E(BOND)=570.070 E(ANGL)=230.985 | | E(DIHE)=2252.095 E(IMPR)=63.634 E(VDW )=1540.701 E(ELEC)=-22185.180 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17502.533 grad(E)=0.505 E(BOND)=570.014 E(ANGL)=230.970 | | E(DIHE)=2252.077 E(IMPR)=63.532 E(VDW )=1540.615 E(ELEC)=-22184.934 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.816 grad(E)=0.443 E(BOND)=570.047 E(ANGL)=230.867 | | E(DIHE)=2252.137 E(IMPR)=63.501 E(VDW )=1540.900 E(ELEC)=-22185.447 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=19.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.820 grad(E)=0.391 E(BOND)=570.036 E(ANGL)=230.874 | | E(DIHE)=2252.130 E(IMPR)=63.483 E(VDW )=1540.869 E(ELEC)=-22185.392 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=19.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.078 grad(E)=0.298 E(BOND)=569.973 E(ANGL)=230.732 | | E(DIHE)=2252.136 E(IMPR)=63.463 E(VDW )=1540.951 E(ELEC)=-22185.499 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.163 grad(E)=0.448 E(BOND)=569.954 E(ANGL)=230.621 | | E(DIHE)=2252.143 E(IMPR)=63.534 E(VDW )=1541.034 E(ELEC)=-22185.602 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.448 grad(E)=0.457 E(BOND)=570.037 E(ANGL)=230.545 | | E(DIHE)=2252.157 E(IMPR)=63.512 E(VDW )=1541.210 E(ELEC)=-22186.025 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=19.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17503.456 grad(E)=0.386 E(BOND)=570.015 E(ANGL)=230.549 | | E(DIHE)=2252.154 E(IMPR)=63.485 E(VDW )=1541.184 E(ELEC)=-22185.965 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=19.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.759 grad(E)=0.284 E(BOND)=570.106 E(ANGL)=230.620 | | E(DIHE)=2252.120 E(IMPR)=63.487 E(VDW )=1541.303 E(ELEC)=-22186.498 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=19.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17503.814 grad(E)=0.395 E(BOND)=570.206 E(ANGL)=230.693 | | E(DIHE)=2252.099 E(IMPR)=63.553 E(VDW )=1541.382 E(ELEC)=-22186.841 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=19.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17504.056 grad(E)=0.575 E(BOND)=570.245 E(ANGL)=230.880 | | E(DIHE)=2252.048 E(IMPR)=63.512 E(VDW )=1541.634 E(ELEC)=-22187.489 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=19.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17504.084 grad(E)=0.423 E(BOND)=570.218 E(ANGL)=230.822 | | E(DIHE)=2252.060 E(IMPR)=63.467 E(VDW )=1541.571 E(ELEC)=-22187.331 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.343 grad(E)=0.402 E(BOND)=570.127 E(ANGL)=230.786 | | E(DIHE)=2252.052 E(IMPR)=63.423 E(VDW )=1541.685 E(ELEC)=-22187.571 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=19.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17504.344 grad(E)=0.387 E(BOND)=570.129 E(ANGL)=230.786 | | E(DIHE)=2252.052 E(IMPR)=63.418 E(VDW )=1541.681 E(ELEC)=-22187.562 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=19.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.623 grad(E)=0.299 E(BOND)=569.987 E(ANGL)=230.650 | | E(DIHE)=2251.996 E(IMPR)=63.432 E(VDW )=1541.697 E(ELEC)=-22187.570 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=19.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.648 grad(E)=0.388 E(BOND)=569.953 E(ANGL)=230.611 | | E(DIHE)=2251.974 E(IMPR)=63.483 E(VDW )=1541.705 E(ELEC)=-22187.573 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.197 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.210 E(NOE)= 2.197 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.105 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 121 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.588 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.198 E(NOE)= 1.960 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.538 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.477 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.127 E(NOE)= 0.807 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.011 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.374 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.144 E(NOE)= 1.044 ========== spectrum 1 restraint 698 ========== set-i-atoms 33 PRO HB2 set-j-atoms 34 ALA HN R= 3.461 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.471 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.151 E(NOE)= 1.139 ========== spectrum 1 restraint 962 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HG1 23 GLU HG2 R= 6.557 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.177 E(NOE)= 1.568 ========== spectrum 1 restraint 1183 ========== set-i-atoms 55 LYS HD1 55 LYS HD2 set-j-atoms 64 THR HN R= 6.520 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.140 E(NOE)= 0.984 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.172824E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.811 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.810911 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 C | 23 N ) 1.275 1.329 -0.054 0.716 250.000 ( 33 C | 34 N ) 1.277 1.329 -0.052 0.678 250.000 ( 52 C | 53 N ) 1.278 1.329 -0.051 0.647 250.000 ( 55 N | 55 CA ) 1.397 1.458 -0.061 0.939 250.000 ( 56 CA | 56 C ) 1.466 1.525 -0.059 0.860 250.000 ( 56 C | 57 N ) 1.239 1.329 -0.090 2.043 250.000 ( 64 CA | 64 C ) 1.577 1.525 0.052 0.688 250.000 ( 96 N | 96 CA ) 1.400 1.458 -0.058 0.843 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188312E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 C | 14 N | 14 HN ) 124.884 119.249 5.636 0.484 50.000 ( 21 CB | 21 OG | 21 HG ) 104.359 109.497 -5.138 0.402 50.000 ( 23 N | 23 CA | 23 CB ) 104.465 110.476 -6.011 2.752 250.000 ( 23 CA | 23 CB | 23 CG ) 119.622 114.059 5.563 2.357 250.000 ( 23 CB | 23 CG | 23 HG1 ) 102.242 108.724 -6.482 0.640 50.000 ( 40 N | 40 CA | 40 C ) 105.817 111.140 -5.323 2.157 250.000 ( 49 CB | 49 OG | 49 HG ) 103.962 109.497 -5.535 0.467 50.000 ( 56 N | 56 CA | 56 C ) 103.934 111.140 -7.205 3.954 250.000 ( 56 CA | 56 CB | 56 HB2 ) 101.720 109.283 -7.563 0.871 50.000 ( 56 CA | 56 CB | 56 CG ) 119.789 114.059 5.731 2.501 250.000 ( 57 HN | 57 N | 57 CA ) 126.405 119.237 7.168 0.783 50.000 ( 56 C | 57 N | 57 HN ) 112.891 119.249 -6.358 0.616 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.764 120.002 -5.238 0.418 50.000 ( 96 HN | 96 N | 96 CA ) 113.421 119.237 -5.816 0.515 50.000 ( 96 CA | 96 CB | 96 HB ) 101.001 108.278 -7.277 0.806 50.000 ( 95 C | 96 N | 96 HN ) 124.851 119.249 5.602 0.478 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.100 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10004 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 173.789 180.000 6.211 1.175 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 170.137 180.000 9.863 2.963 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.754 180.000 6.246 1.189 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.711 180.000 5.289 0.852 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.929 180.000 -6.071 1.123 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.258 180.000 5.742 1.004 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.991 180.000 5.009 0.764 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -171.911 180.000 -8.089 1.993 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.963 180.000 6.037 1.110 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -172.787 180.000 -7.213 1.585 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -172.172 180.000 -7.828 1.867 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 174.670 180.000 5.330 0.865 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 171.574 180.000 8.426 2.163 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.946 180.000 -7.054 1.516 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.881 180.000 -8.119 2.008 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.178 180.000 -5.822 1.033 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.722 180.000 -8.278 2.087 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.007 180.000 5.993 1.094 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.069 180.000 5.931 1.072 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.289 180.000 -5.711 0.994 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.353 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35295 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4860 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 173144 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3619.161 grad(E)=2.593 E(BOND)=57.055 E(ANGL)=190.375 | | E(DIHE)=450.395 E(IMPR)=63.483 E(VDW )=-473.443 E(ELEC)=-3932.225 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4860 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_14.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4860 current= 0 HEAP: maximum use= 2462285 current use= 822672 X-PLOR: total CPU time= 1084.1600 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:41:17 28-Dec-04