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 09:23:12 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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_12.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3155.44 COOR>REMARK E-NOE_restraints: 26.7296 COOR>REMARK E-CDIH_restraints: 3.69394 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.027089E-02 COOR>REMARK RMS-CDIH_restraints: 0.64889 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 0 4 16 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 08:58:36 created by user: COOR>ATOM 1 HA MET 1 1.378 -0.109 -2.064 1.00 0.00 COOR>ATOM 2 CB MET 1 2.819 1.328 -1.393 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.712000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.648000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.914000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.448000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 15.710000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.746000 X-PLOR>evaluate ($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= 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) 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= 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) 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= 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) 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= 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) 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= 1698(MAXA= 36000) NBOND= 1715(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 111(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= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(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= 1869(MAXA= 36000) NBOND= 1829(MAXB= 36000) NTHETA= 3128(MAXT= 36000) NGRP= 168(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= 2517(MAXA= 36000) NBOND= 2261(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 384(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= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(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= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(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= 2070(MAXA= 36000) NBOND= 1963(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 235(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= 2718(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 451(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(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= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(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= 2640(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 425(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= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(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= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(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= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(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= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(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= 3711(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 782(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= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(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= 3927(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 854(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= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(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= 4014(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 883(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= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(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= 4014(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 883(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= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(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= 4014(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 883(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= 3369(MAXA= 36000) NBOND= 2829(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 668(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= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(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= 3369(MAXA= 36000) NBOND= 2829(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 668(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= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(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= 3369(MAXA= 36000) NBOND= 2829(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 668(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= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(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= 3399(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 678(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= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(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= 3579(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 738(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= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3942(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 3819(MAXT= 36000) NGRP= 859(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= 4590(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 4035(MAXT= 36000) NGRP= 1075(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 5046(MAXA= 36000) NBOND= 3947(MAXB= 36000) NTHETA= 4187(MAXT= 36000) NGRP= 1227(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= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(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= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4686(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1107(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= 5334(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 1323(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= 4686(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1107(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= 5334(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 1323(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= 4686(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1107(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= 5334(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 1323(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= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(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= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4803(MAXA= 36000) NBOND= 3785(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1146(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= 5451(MAXA= 36000) NBOND= 4217(MAXB= 36000) NTHETA= 4322(MAXT= 36000) NGRP= 1362(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4806 SELRPN: 1677 atoms have been selected out of 4806 SELRPN: 1677 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9387 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 465718 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8350.042 grad(E)=18.474 E(BOND)=323.660 E(ANGL)=182.766 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=864.845 E(ELEC)=-10498.515 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8437.129 grad(E)=17.507 E(BOND)=328.878 E(ANGL)=190.344 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=856.536 E(ELEC)=-10590.089 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8544.441 grad(E)=17.252 E(BOND)=403.721 E(ANGL)=296.813 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=833.612 E(ELEC)=-10855.789 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8688.060 grad(E)=16.580 E(BOND)=511.334 E(ANGL)=230.713 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=816.010 E(ELEC)=-11023.320 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8749.986 grad(E)=16.784 E(BOND)=711.482 E(ANGL)=190.439 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=796.815 E(ELEC)=-11225.923 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8953.950 grad(E)=16.551 E(BOND)=747.458 E(ANGL)=192.483 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=798.848 E(ELEC)=-11469.941 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9088.385 grad(E)=17.694 E(BOND)=1025.244 E(ANGL)=212.639 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=815.184 E(ELEC)=-11918.655 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9422.778 grad(E)=19.291 E(BOND)=899.431 E(ANGL)=262.905 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=862.719 E(ELEC)=-12225.036 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9422.831 grad(E)=19.220 E(BOND)=899.404 E(ANGL)=260.067 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=861.802 E(ELEC)=-12221.306 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9752.035 grad(E)=18.347 E(BOND)=900.354 E(ANGL)=267.800 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=909.707 E(ELEC)=-12607.098 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9758.817 grad(E)=17.840 E(BOND)=885.511 E(ANGL)=239.260 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=901.017 E(ELEC)=-12561.807 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9909.895 grad(E)=16.837 E(BOND)=668.313 E(ANGL)=218.113 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=894.476 E(ELEC)=-12467.999 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9911.305 grad(E)=16.661 E(BOND)=681.829 E(ANGL)=211.047 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=894.896 E(ELEC)=-12476.278 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9981.713 grad(E)=16.291 E(BOND)=593.484 E(ANGL)=193.226 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=893.798 E(ELEC)=-12439.423 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9993.580 grad(E)=16.483 E(BOND)=555.586 E(ANGL)=197.049 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=893.463 E(ELEC)=-12416.879 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10044.366 grad(E)=16.597 E(BOND)=498.199 E(ANGL)=258.357 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=885.053 E(ELEC)=-12463.177 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10045.345 grad(E)=16.464 E(BOND)=503.899 E(ANGL)=245.191 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=885.945 E(ELEC)=-12457.582 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10123.968 grad(E)=16.358 E(BOND)=460.804 E(ANGL)=239.419 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=883.132 E(ELEC)=-12484.526 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10189.573 grad(E)=16.893 E(BOND)=451.687 E(ANGL)=235.681 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=884.323 E(ELEC)=-12538.466 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10378.696 grad(E)=16.930 E(BOND)=542.162 E(ANGL)=211.676 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=867.093 E(ELEC)=-12776.828 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 465935 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-10399.108 grad(E)=17.549 E(BOND)=614.400 E(ANGL)=230.944 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=865.177 E(ELEC)=-12886.831 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10423.419 grad(E)=18.066 E(BOND)=1008.663 E(ANGL)=262.133 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=846.286 E(ELEC)=-13317.703 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10512.512 grad(E)=16.368 E(BOND)=779.467 E(ANGL)=197.587 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=851.307 E(ELEC)=-13118.075 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10551.788 grad(E)=16.229 E(BOND)=714.706 E(ANGL)=194.938 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=849.264 E(ELEC)=-13087.898 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10577.005 grad(E)=16.510 E(BOND)=636.076 E(ANGL)=201.636 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=846.351 E(ELEC)=-13038.269 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10628.330 grad(E)=16.490 E(BOND)=558.608 E(ANGL)=235.228 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=850.844 E(ELEC)=-13050.212 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10630.712 grad(E)=16.324 E(BOND)=568.769 E(ANGL)=221.472 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=849.898 E(ELEC)=-13048.053 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10685.505 grad(E)=16.246 E(BOND)=521.080 E(ANGL)=228.309 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=859.087 E(ELEC)=-13071.182 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0012 ----------------------- | Etotal =-10745.251 grad(E)=16.726 E(BOND)=461.964 E(ANGL)=260.398 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=888.865 E(ELEC)=-13133.680 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10869.153 grad(E)=16.745 E(BOND)=557.515 E(ANGL)=211.068 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=934.217 E(ELEC)=-13349.155 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10869.156 grad(E)=16.739 E(BOND)=556.855 E(ANGL)=211.023 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=933.976 E(ELEC)=-13348.213 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-10939.180 grad(E)=16.628 E(BOND)=733.515 E(ANGL)=221.011 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=965.098 E(ELEC)=-13636.005 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-10949.928 grad(E)=16.307 E(BOND)=665.626 E(ANGL)=208.791 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=955.133 E(ELEC)=-13556.679 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10992.890 grad(E)=16.216 E(BOND)=649.478 E(ANGL)=202.976 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=956.953 E(ELEC)=-13579.499 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-10999.060 grad(E)=16.395 E(BOND)=650.809 E(ANGL)=206.675 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=958.259 E(ELEC)=-13592.004 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11059.581 grad(E)=16.399 E(BOND)=614.472 E(ANGL)=214.922 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=967.195 E(ELEC)=-13633.372 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11062.610 grad(E)=16.612 E(BOND)=607.888 E(ANGL)=227.070 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=970.149 E(ELEC)=-13644.919 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 466363 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11151.565 grad(E)=16.455 E(BOND)=613.978 E(ANGL)=228.801 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=1002.214 E(ELEC)=-13773.759 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-11162.884 grad(E)=16.701 E(BOND)=642.968 E(ANGL)=239.242 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=1024.257 E(ELEC)=-13846.553 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11174.033 grad(E)=17.660 E(BOND)=622.841 E(ANGL)=247.026 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=1043.625 E(ELEC)=-13864.727 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- 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 4806 X-PLOR> vector do (refx=x) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 466528 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 =-11174.033 grad(E)=17.660 E(BOND)=622.841 E(ANGL)=247.026 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=1043.625 E(ELEC)=-13864.727 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11155.300 grad(E)=17.419 E(BOND)=611.085 E(ANGL)=243.858 | | E(DIHE)=715.038 E(IMPR)=67.892 E(VDW )=1042.146 E(ELEC)=-13865.670 | | E(HARM)=0.001 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=26.683 | | 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= 0.0000 ----------------------- | Etotal =-11139.984 grad(E)=17.705 E(BOND)=621.398 E(ANGL)=246.637 | | E(DIHE)=715.055 E(IMPR)=67.908 E(VDW )=1043.445 E(ELEC)=-13864.842 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=26.724 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11174.064 grad(E)=17.660 E(BOND)=622.820 E(ANGL)=247.021 | | E(DIHE)=715.057 E(IMPR)=31.721 E(VDW )=1043.622 E(ELEC)=-13864.729 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=26.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11175.122 grad(E)=17.640 E(BOND)=622.109 E(ANGL)=246.829 | | E(DIHE)=715.056 E(IMPR)=31.718 E(VDW )=1043.533 E(ELEC)=-13864.785 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.458 grad(E)=17.714 E(BOND)=621.753 E(ANGL)=246.733 | | E(DIHE)=715.055 E(IMPR)=67.909 E(VDW )=1043.489 E(ELEC)=-13864.813 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.725 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11175.124 grad(E)=17.640 E(BOND)=622.107 E(ANGL)=246.828 | | E(DIHE)=715.056 E(IMPR)=31.718 E(VDW )=1043.533 E(ELEC)=-13864.785 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(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 =-11139.195 grad(E)=17.719 E(BOND)=621.930 E(ANGL)=246.781 | | E(DIHE)=715.055 E(IMPR)=67.909 E(VDW )=1043.511 E(ELEC)=-13864.799 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.124 grad(E)=17.640 E(BOND)=622.107 E(ANGL)=246.828 | | E(DIHE)=715.056 E(IMPR)=31.718 E(VDW )=1043.533 E(ELEC)=-13864.785 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.064 grad(E)=17.722 E(BOND)=622.019 E(ANGL)=246.804 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.522 E(ELEC)=-13864.792 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.124 grad(E)=17.640 E(BOND)=622.107 E(ANGL)=246.828 | | E(DIHE)=715.056 E(IMPR)=31.718 E(VDW )=1043.533 E(ELEC)=-13864.785 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(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 =-11175.190 grad(E)=17.639 E(BOND)=622.063 E(ANGL)=246.816 | | E(DIHE)=715.056 E(IMPR)=31.718 E(VDW )=1043.528 E(ELEC)=-13864.789 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.223 grad(E)=17.638 E(BOND)=622.041 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.790 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.048 grad(E)=17.722 E(BOND)=622.030 E(ANGL)=246.807 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.524 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.223 grad(E)=17.638 E(BOND)=622.041 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.790 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.039 grad(E)=17.722 E(BOND)=622.035 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.524 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.223 grad(E)=17.638 E(BOND)=622.041 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.790 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.227 grad(E)=17.638 E(BOND)=622.038 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.037 grad(E)=17.722 E(BOND)=622.036 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.524 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.227 grad(E)=17.638 E(BOND)=622.038 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.524 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.227 grad(E)=17.638 E(BOND)=622.038 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.227 grad(E)=17.638 E(BOND)=622.038 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.810 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11156.470 grad(E)=17.397 E(BOND)=610.298 E(ANGL)=243.646 | | E(DIHE)=715.037 E(IMPR)=67.891 E(VDW )=1042.045 E(ELEC)=-13865.734 | | E(HARM)=0.001 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=26.680 | | E(COUP)=0.000 E(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 =-11141.171 grad(E)=17.683 E(BOND)=620.598 E(ANGL)=246.421 | | E(DIHE)=715.053 E(IMPR)=67.907 E(VDW )=1043.344 E(ELEC)=-13864.905 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=26.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11139.068 grad(E)=17.722 E(BOND)=622.016 E(ANGL)=246.804 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.522 E(ELEC)=-13864.792 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.524 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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 =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11139.036 grad(E)=17.722 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=67.909 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 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-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14634 -8.62264 -3.42898 velocity [A/ps] : 0.00679 -0.01043 -0.01054 ang. mom. [amu A/ps] : 32718.12567 1963.80714 -45471.22750 kin. ener. [Kcal/mol] : 0.07637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14634 -8.62264 -3.42898 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)=-9767.107 E(kin)=1408.121 temperature=98.294 | | Etotal =-11175.228 grad(E)=17.638 E(BOND)=622.037 E(ANGL)=246.809 | | E(DIHE)=715.056 E(IMPR)=31.717 E(VDW )=1043.525 E(ELEC)=-13864.791 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 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 466613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9899.486 E(kin)=1514.258 temperature=105.702 | | Etotal =-11413.744 grad(E)=15.543 E(BOND)=662.902 E(ANGL)=474.507 | | E(DIHE)=685.192 E(IMPR)=93.790 E(VDW )=641.372 E(ELEC)=-14615.255 | | E(HARM)=626.342 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=13.099 | | E(COUP)=0.000 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)=-9754.155 E(kin)=1463.379 temperature=102.151 | | Etotal =-11217.533 grad(E)=16.682 E(BOND)=667.706 E(ANGL)=416.211 | | E(DIHE)=695.367 E(IMPR)=88.206 E(VDW )=664.899 E(ELEC)=-14312.769 | | E(HARM)=546.341 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=12.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.692 E(kin)=85.995 temperature=6.003 | | Etotal =113.112 grad(E)=1.016 E(BOND)=66.313 E(ANGL)=51.939 | | E(DIHE)=8.123 E(IMPR)=13.758 E(VDW )=113.860 E(ELEC)=236.260 | | E(HARM)=238.719 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=5.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10229.808 E(kin)=1481.364 temperature=103.406 | | Etotal =-11711.172 grad(E)=15.541 E(BOND)=559.904 E(ANGL)=496.596 | | E(DIHE)=686.179 E(IMPR)=132.163 E(VDW )=671.722 E(ELEC)=-14931.022 | | E(HARM)=658.354 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=11.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10079.963 E(kin)=1487.878 temperature=103.861 | | Etotal =-11567.841 grad(E)=15.731 E(BOND)=634.432 E(ANGL)=493.117 | | E(DIHE)=687.064 E(IMPR)=116.402 E(VDW )=653.331 E(ELEC)=-14821.544 | | E(HARM)=652.230 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=11.885 | | 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)=87.136 E(kin)=52.955 temperature=3.696 | | Etotal =94.041 grad(E)=0.778 E(BOND)=51.622 E(ANGL)=18.822 | | E(DIHE)=2.926 E(IMPR)=9.023 E(VDW )=19.110 E(ELEC)=103.494 | | E(HARM)=11.012 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=0.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9917.059 E(kin)=1475.628 temperature=103.006 | | Etotal =-11392.687 grad(E)=16.206 E(BOND)=651.069 E(ANGL)=454.664 | | E(DIHE)=691.216 E(IMPR)=102.304 E(VDW )=659.115 E(ELEC)=-14567.156 | | E(HARM)=599.285 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=12.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.108 E(kin)=72.455 temperature=5.058 | | Etotal =203.710 grad(E)=1.022 E(BOND)=61.709 E(ANGL)=54.814 | | E(DIHE)=7.383 E(IMPR)=18.278 E(VDW )=81.842 E(ELEC)=313.014 | | E(HARM)=177.079 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 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 467206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10306.967 E(kin)=1460.746 temperature=101.967 | | Etotal =-11767.713 grad(E)=15.159 E(BOND)=606.957 E(ANGL)=426.315 | | E(DIHE)=696.876 E(IMPR)=112.783 E(VDW )=651.918 E(ELEC)=-14892.591 | | E(HARM)=614.020 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=10.897 | | E(COUP)=0.000 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)=-10293.813 E(kin)=1444.369 temperature=100.824 | | Etotal =-11738.182 grad(E)=15.221 E(BOND)=616.150 E(ANGL)=451.600 | | E(DIHE)=691.269 E(IMPR)=122.295 E(VDW )=669.104 E(ELEC)=-14901.540 | | E(HARM)=597.490 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=11.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.898 E(kin)=45.133 temperature=3.151 | | Etotal =44.465 grad(E)=0.658 E(BOND)=44.946 E(ANGL)=25.074 | | E(DIHE)=4.632 E(IMPR)=4.705 E(VDW )=12.348 E(ELEC)=48.460 | | E(HARM)=23.116 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.186 | | E(COUP)=0.000 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)=-10042.643 E(kin)=1465.208 temperature=102.279 | | Etotal =-11507.852 grad(E)=15.878 E(BOND)=639.429 E(ANGL)=453.643 | | E(DIHE)=691.234 E(IMPR)=108.968 E(VDW )=662.445 E(ELEC)=-14678.617 | | E(HARM)=598.687 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=11.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.995 E(kin)=66.302 temperature=4.628 | | Etotal =234.201 grad(E)=1.028 E(BOND)=59.017 E(ANGL)=47.061 | | E(DIHE)=6.595 E(IMPR)=17.859 E(VDW )=67.368 E(ELEC)=301.577 | | E(HARM)=145.202 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 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 467123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10366.310 E(kin)=1396.287 temperature=97.468 | | Etotal =-11762.597 grad(E)=15.009 E(BOND)=669.177 E(ANGL)=432.686 | | E(DIHE)=698.945 E(IMPR)=93.866 E(VDW )=629.055 E(ELEC)=-14880.678 | | E(HARM)=575.411 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=12.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10335.616 E(kin)=1441.464 temperature=100.621 | | Etotal =-11777.080 grad(E)=15.031 E(BOND)=607.283 E(ANGL)=420.593 | | E(DIHE)=699.205 E(IMPR)=106.340 E(VDW )=631.361 E(ELEC)=-14851.700 | | E(HARM)=593.353 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=12.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.636 E(kin)=38.926 temperature=2.717 | | Etotal =41.421 grad(E)=0.666 E(BOND)=40.122 E(ANGL)=17.074 | | E(DIHE)=2.629 E(IMPR)=6.405 E(VDW )=5.843 E(ELEC)=34.941 | | E(HARM)=30.474 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10115.886 E(kin)=1459.272 temperature=101.864 | | Etotal =-11575.159 grad(E)=15.666 E(BOND)=631.393 E(ANGL)=445.380 | | E(DIHE)=693.226 E(IMPR)=108.311 E(VDW )=654.674 E(ELEC)=-14721.888 | | E(HARM)=597.354 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=11.939 | | E(COUP)=0.000 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)=236.334 E(kin)=61.494 temperature=4.293 | | Etotal =234.856 grad(E)=1.019 E(BOND)=56.643 E(ANGL)=44.031 | | E(DIHE)=6.801 E(IMPR)=15.835 E(VDW )=59.946 E(ELEC)=272.275 | | E(HARM)=126.689 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 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] : 26.14790 -8.62616 -3.43562 velocity [A/ps] : -0.04465 0.01795 -0.00463 ang. mom. [amu A/ps] : -25096.62021 70293.28256 -47489.29756 kin. ener. [Kcal/mol] : 0.67110 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14790 -8.62616 -3.43562 velocity [A/ps] : 0.03265 0.00514 0.02124 ang. mom. [amu A/ps] : -91483.82071 -80601.23261 -71598.23963 kin. ener. [Kcal/mol] : 0.44322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14790 -8.62616 -3.43562 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)=-9444.571 E(kin)=2893.437 temperature=201.976 | | Etotal =-12338.008 grad(E)=14.829 E(BOND)=669.177 E(ANGL)=432.686 | | E(DIHE)=698.945 E(IMPR)=93.866 E(VDW )=629.055 E(ELEC)=-14880.678 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=12.083 | | 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 467510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7685.642 E(kin)=2724.430 temperature=190.178 | | Etotal =-10410.072 grad(E)=23.442 E(BOND)=1167.390 E(ANGL)=850.197 | | E(DIHE)=686.494 E(IMPR)=112.396 E(VDW )=533.764 E(ELEC)=-14747.778 | | E(HARM)=969.899 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 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)=-8377.095 E(kin)=2578.683 temperature=180.005 | | Etotal =-10955.779 grad(E)=21.482 E(BOND)=1003.244 E(ANGL)=703.653 | | E(DIHE)=690.998 E(IMPR)=110.220 E(VDW )=610.019 E(ELEC)=-14875.940 | | E(HARM)=783.457 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=13.529 | | E(COUP)=0.000 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)=574.235 E(kin)=179.284 temperature=12.515 | | Etotal =485.796 grad(E)=1.867 E(BOND)=113.639 E(ANGL)=93.307 | | E(DIHE)=5.244 E(IMPR)=6.553 E(VDW )=36.206 E(ELEC)=66.389 | | E(HARM)=360.672 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=1.665 | | E(COUP)=0.000 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 467696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7816.402 E(kin)=2823.783 temperature=197.114 | | Etotal =-10640.185 grad(E)=23.757 E(BOND)=1037.185 E(ANGL)=898.972 | | E(DIHE)=689.262 E(IMPR)=133.701 E(VDW )=656.701 E(ELEC)=-15037.938 | | E(HARM)=956.882 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=17.219 | | E(COUP)=0.000 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)=-7734.550 E(kin)=2891.054 temperature=201.810 | | Etotal =-10625.604 grad(E)=22.841 E(BOND)=1075.782 E(ANGL)=819.080 | | E(DIHE)=687.168 E(IMPR)=124.073 E(VDW )=594.506 E(ELEC)=-14862.827 | | E(HARM)=918.129 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=12.728 | | E(COUP)=0.000 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)=47.455 E(kin)=114.385 temperature=7.985 | | Etotal =120.239 grad(E)=1.193 E(BOND)=79.947 E(ANGL)=57.952 | | E(DIHE)=2.694 E(IMPR)=5.569 E(VDW )=43.152 E(ELEC)=117.372 | | E(HARM)=17.784 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8055.822 E(kin)=2734.869 temperature=190.907 | | Etotal =-10790.691 grad(E)=22.162 E(BOND)=1039.513 E(ANGL)=761.366 | | E(DIHE)=689.083 E(IMPR)=117.146 E(VDW )=602.263 E(ELEC)=-14869.383 | | E(HARM)=850.793 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=13.128 | | 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)=518.860 E(kin)=216.812 temperature=15.134 | | Etotal =390.489 grad(E)=1.708 E(BOND)=104.729 E(ANGL)=96.764 | | E(DIHE)=4.588 E(IMPR)=9.217 E(VDW )=40.579 E(ELEC)=95.577 | | E(HARM)=264.073 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 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 467529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7753.748 E(kin)=2905.044 temperature=202.786 | | Etotal =-10658.792 grad(E)=21.897 E(BOND)=1090.399 E(ANGL)=755.966 | | E(DIHE)=694.646 E(IMPR)=129.464 E(VDW )=562.446 E(ELEC)=-14797.055 | | E(HARM)=884.073 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=13.631 | | E(COUP)=0.000 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)=-7806.591 E(kin)=2855.647 temperature=199.338 | | Etotal =-10662.237 grad(E)=22.634 E(BOND)=1073.719 E(ANGL)=813.209 | | E(DIHE)=692.231 E(IMPR)=130.639 E(VDW )=603.014 E(ELEC)=-14870.266 | | E(HARM)=875.806 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=13.071 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.995 E(kin)=94.774 temperature=6.616 | | Etotal =94.547 grad(E)=0.922 E(BOND)=73.335 E(ANGL)=42.931 | | E(DIHE)=2.341 E(IMPR)=4.942 E(VDW )=33.816 E(ELEC)=99.220 | | E(HARM)=40.702 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=4.063 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7972.745 E(kin)=2775.128 temperature=193.717 | | Etotal =-10747.873 grad(E)=22.319 E(BOND)=1050.915 E(ANGL)=778.647 | | E(DIHE)=690.132 E(IMPR)=121.644 E(VDW )=602.513 E(ELEC)=-14869.677 | | E(HARM)=859.131 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=13.109 | | E(COUP)=0.000 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)=439.804 E(kin)=193.840 temperature=13.531 | | Etotal =329.091 grad(E)=1.509 E(BOND)=96.772 E(ANGL)=86.335 | | E(DIHE)=4.250 E(IMPR)=10.258 E(VDW )=38.458 E(ELEC)=96.807 | | E(HARM)=217.211 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7836.366 E(kin)=2783.990 temperature=194.336 | | Etotal =-10620.356 grad(E)=23.258 E(BOND)=1110.281 E(ANGL)=701.076 | | E(DIHE)=697.668 E(IMPR)=110.337 E(VDW )=675.642 E(ELEC)=-14705.157 | | E(HARM)=761.629 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=22.490 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7779.466 E(kin)=2878.596 temperature=200.940 | | Etotal =-10658.062 grad(E)=22.739 E(BOND)=1071.360 E(ANGL)=765.200 | | E(DIHE)=696.146 E(IMPR)=120.813 E(VDW )=601.884 E(ELEC)=-14803.331 | | E(HARM)=870.056 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=14.172 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.768 E(kin)=68.167 temperature=4.758 | | Etotal =71.067 grad(E)=0.589 E(BOND)=53.591 E(ANGL)=38.680 | | E(DIHE)=2.970 E(IMPR)=4.536 E(VDW )=36.460 E(ELEC)=31.030 | | E(HARM)=59.674 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=4.471 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7924.426 E(kin)=2800.995 temperature=195.523 | | Etotal =-10725.421 grad(E)=22.424 E(BOND)=1056.026 E(ANGL)=775.285 | | E(DIHE)=691.636 E(IMPR)=121.436 E(VDW )=602.356 E(ELEC)=-14853.091 | | E(HARM)=861.862 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=13.375 | | E(COUP)=0.000 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)=390.197 E(kin)=177.058 temperature=12.359 | | Etotal =289.828 grad(E)=1.352 E(BOND)=88.430 E(ANGL)=77.448 | | E(DIHE)=4.747 E(IMPR)=9.176 E(VDW )=37.970 E(ELEC)=89.971 | | E(HARM)=190.521 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=3.363 | | E(COUP)=0.000 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] : 26.14937 -8.62619 -3.43836 velocity [A/ps] : -0.00611 -0.03132 -0.01121 ang. mom. [amu A/ps] :-246015.86113 -63602.45576 -29898.94514 kin. ener. [Kcal/mol] : 0.32852 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14937 -8.62619 -3.43836 velocity [A/ps] : -0.00749 0.01134 -0.03322 ang. mom. [amu A/ps] : 235940.05949 42032.38638 63040.35670 kin. ener. [Kcal/mol] : 0.36985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14937 -8.62619 -3.43836 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)=-6979.967 E(kin)=4402.018 temperature=307.282 | | Etotal =-11381.986 grad(E)=22.866 E(BOND)=1110.281 E(ANGL)=701.076 | | E(DIHE)=697.668 E(IMPR)=110.337 E(VDW )=675.642 E(ELEC)=-14705.157 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=22.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4878.487 E(kin)=4135.309 temperature=288.664 | | Etotal =-9013.796 grad(E)=29.926 E(BOND)=1784.198 E(ANGL)=1143.121 | | E(DIHE)=686.338 E(IMPR)=138.612 E(VDW )=504.527 E(ELEC)=-14562.611 | | E(HARM)=1263.349 E(CDIH)=6.516 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5752.603 E(kin)=3952.332 temperature=275.892 | | Etotal =-9704.935 grad(E)=27.763 E(BOND)=1501.682 E(ANGL)=1043.091 | | E(DIHE)=688.861 E(IMPR)=127.252 E(VDW )=602.788 E(ELEC)=-14702.660 | | E(HARM)=1009.841 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=16.130 | | 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)=708.927 E(kin)=203.095 temperature=14.177 | | Etotal =624.547 grad(E)=1.688 E(BOND)=121.496 E(ANGL)=113.916 | | E(DIHE)=3.687 E(IMPR)=9.804 E(VDW )=74.036 E(ELEC)=93.526 | | E(HARM)=447.761 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 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 467970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4918.769 E(kin)=4254.426 temperature=296.979 | | Etotal =-9173.195 grad(E)=30.290 E(BOND)=1596.664 E(ANGL)=1279.589 | | E(DIHE)=685.965 E(IMPR)=144.348 E(VDW )=681.333 E(ELEC)=-14816.838 | | E(HARM)=1229.184 E(CDIH)=9.222 E(NCS )=0.000 E(NOE )=17.337 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4880.632 E(kin)=4308.634 temperature=300.763 | | Etotal =-9189.266 grad(E)=29.283 E(BOND)=1626.120 E(ANGL)=1173.451 | | E(DIHE)=689.011 E(IMPR)=146.970 E(VDW )=617.606 E(ELEC)=-14646.000 | | E(HARM)=1179.412 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=15.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.190 E(kin)=103.798 temperature=7.246 | | Etotal =103.452 grad(E)=0.822 E(BOND)=78.531 E(ANGL)=60.889 | | E(DIHE)=2.112 E(IMPR)=3.138 E(VDW )=50.391 E(ELEC)=90.414 | | E(HARM)=27.380 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 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)=-5316.617 E(kin)=4130.483 temperature=288.328 | | Etotal =-9447.100 grad(E)=28.523 E(BOND)=1563.901 E(ANGL)=1108.271 | | E(DIHE)=688.936 E(IMPR)=137.111 E(VDW )=610.197 E(ELEC)=-14674.330 | | E(HARM)=1094.626 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=15.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=664.657 E(kin)=240.309 temperature=16.775 | | Etotal =516.584 grad(E)=1.530 E(BOND)=119.730 E(ANGL)=112.208 | | E(DIHE)=3.005 E(IMPR)=12.255 E(VDW )=63.759 E(ELEC)=96.247 | | E(HARM)=328.342 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=3.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4970.776 E(kin)=4367.707 temperature=304.887 | | Etotal =-9338.483 grad(E)=28.674 E(BOND)=1595.533 E(ANGL)=1125.748 | | E(DIHE)=695.323 E(IMPR)=135.531 E(VDW )=640.089 E(ELEC)=-14686.244 | | E(HARM)=1130.533 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=17.378 | | E(COUP)=0.000 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)=-4968.242 E(kin)=4306.429 temperature=300.609 | | Etotal =-9274.671 grad(E)=29.118 E(BOND)=1605.918 E(ANGL)=1163.777 | | E(DIHE)=685.527 E(IMPR)=140.187 E(VDW )=637.292 E(ELEC)=-14707.632 | | E(HARM)=1177.434 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=14.910 | | 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)=25.890 E(kin)=83.234 temperature=5.810 | | Etotal =81.611 grad(E)=0.697 E(BOND)=69.219 E(ANGL)=50.098 | | E(DIHE)=3.855 E(IMPR)=2.562 E(VDW )=20.432 E(ELEC)=48.660 | | E(HARM)=29.470 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=1.713 | | 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)=-5200.492 E(kin)=4189.132 temperature=292.422 | | Etotal =-9389.624 grad(E)=28.721 E(BOND)=1577.907 E(ANGL)=1126.773 | | E(DIHE)=687.800 E(IMPR)=138.136 E(VDW )=619.229 E(ELEC)=-14685.430 | | E(HARM)=1122.229 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=15.531 | | E(COUP)=0.000 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)=567.192 E(kin)=218.375 temperature=15.244 | | Etotal =432.127 grad(E)=1.342 E(BOND)=107.454 E(ANGL)=99.574 | | E(DIHE)=3.682 E(IMPR)=10.218 E(VDW )=54.885 E(ELEC)=84.920 | | E(HARM)=271.451 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5143.450 E(kin)=4329.585 temperature=302.226 | | Etotal =-9473.035 grad(E)=28.188 E(BOND)=1599.859 E(ANGL)=1092.027 | | E(DIHE)=699.167 E(IMPR)=129.709 E(VDW )=681.480 E(ELEC)=-14706.300 | | E(HARM)=1010.611 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 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)=-5054.720 E(kin)=4326.639 temperature=302.020 | | Etotal =-9381.359 grad(E)=28.938 E(BOND)=1587.455 E(ANGL)=1127.348 | | E(DIHE)=693.072 E(IMPR)=137.334 E(VDW )=609.484 E(ELEC)=-14673.624 | | E(HARM)=1111.765 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=17.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.307 E(kin)=74.367 temperature=5.191 | | Etotal =82.033 grad(E)=0.684 E(BOND)=67.107 E(ANGL)=37.984 | | E(DIHE)=3.838 E(IMPR)=4.284 E(VDW )=27.758 E(ELEC)=41.779 | | E(HARM)=43.778 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=1.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5164.049 E(kin)=4223.509 temperature=294.821 | | Etotal =-9387.558 grad(E)=28.776 E(BOND)=1580.294 E(ANGL)=1126.917 | | E(DIHE)=689.118 E(IMPR)=137.936 E(VDW )=616.792 E(ELEC)=-14682.479 | | E(HARM)=1119.613 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=16.095 | | E(COUP)=0.000 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)=495.651 E(kin)=201.726 temperature=14.081 | | Etotal =376.491 grad(E)=1.215 E(BOND)=99.008 E(ANGL)=88.300 | | E(DIHE)=4.366 E(IMPR)=9.111 E(VDW )=49.696 E(ELEC)=76.623 | | E(HARM)=236.144 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 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] : 26.14746 -8.62922 -3.43867 velocity [A/ps] : -0.07727 -0.04664 -0.02343 ang. mom. [amu A/ps] : 96225.14800 29116.35569 85821.40226 kin. ener. [Kcal/mol] : 2.49710 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14746 -8.62922 -3.43867 velocity [A/ps] : 0.03740 0.01073 0.03596 ang. mom. [amu A/ps] : 369173.69790-195455.45786 244238.43693 kin. ener. [Kcal/mol] : 0.80603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14746 -8.62922 -3.43867 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)=-4877.883 E(kin)=5605.763 temperature=391.309 | | Etotal =-10483.646 grad(E)=27.736 E(BOND)=1599.859 E(ANGL)=1092.027 | | E(DIHE)=699.167 E(IMPR)=129.709 E(VDW )=681.480 E(ELEC)=-14706.300 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 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 467702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2112.818 E(kin)=5595.725 temperature=390.609 | | Etotal =-7708.543 grad(E)=33.911 E(BOND)=2154.965 E(ANGL)=1492.552 | | E(DIHE)=698.950 E(IMPR)=146.781 E(VDW )=564.365 E(ELEC)=-14447.426 | | E(HARM)=1656.742 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=17.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3289.785 E(kin)=5278.839 temperature=368.488 | | Etotal =-8568.624 grad(E)=32.160 E(BOND)=1924.505 E(ANGL)=1352.751 | | E(DIHE)=697.439 E(IMPR)=140.163 E(VDW )=644.228 E(ELEC)=-14621.263 | | E(HARM)=1266.985 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=18.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=916.998 E(kin)=214.698 temperature=14.987 | | Etotal =812.789 grad(E)=1.629 E(BOND)=146.642 E(ANGL)=119.592 | | E(DIHE)=3.196 E(IMPR)=6.740 E(VDW )=82.223 E(ELEC)=113.544 | | E(HARM)=572.112 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=3.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2083.361 E(kin)=5675.604 temperature=396.184 | | Etotal =-7758.965 grad(E)=34.883 E(BOND)=2098.807 E(ANGL)=1606.385 | | E(DIHE)=690.899 E(IMPR)=152.478 E(VDW )=708.655 E(ELEC)=-14584.787 | | E(HARM)=1540.641 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=21.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.507 E(kin)=5728.809 temperature=399.898 | | Etotal =-7831.316 grad(E)=33.989 E(BOND)=2098.010 E(ANGL)=1511.269 | | E(DIHE)=694.303 E(IMPR)=150.353 E(VDW )=607.036 E(ELEC)=-14418.843 | | E(HARM)=1496.717 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=19.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.351 E(kin)=78.812 temperature=5.501 | | Etotal =81.657 grad(E)=0.614 E(BOND)=57.903 E(ANGL)=63.146 | | E(DIHE)=3.914 E(IMPR)=2.787 E(VDW )=41.302 E(ELEC)=75.431 | | E(HARM)=57.569 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=4.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2696.146 E(kin)=5503.824 temperature=384.193 | | Etotal =-8199.970 grad(E)=33.074 E(BOND)=2011.257 E(ANGL)=1432.010 | | E(DIHE)=695.871 E(IMPR)=145.258 E(VDW )=625.632 E(ELEC)=-14520.053 | | E(HARM)=1381.851 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=18.792 | | E(COUP)=0.000 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)=879.364 E(kin)=277.077 temperature=19.341 | | Etotal =685.239 grad(E)=1.534 E(BOND)=141.259 E(ANGL)=124.205 | | E(DIHE)=3.902 E(IMPR)=7.250 E(VDW )=67.668 E(ELEC)=139.765 | | E(HARM)=422.501 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 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 468459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2184.299 E(kin)=5779.092 temperature=403.408 | | Etotal =-7963.392 grad(E)=33.303 E(BOND)=2015.996 E(ANGL)=1448.049 | | E(DIHE)=685.318 E(IMPR)=149.822 E(VDW )=516.665 E(ELEC)=-14270.141 | | E(HARM)=1462.617 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=18.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.742 E(kin)=5747.487 temperature=401.202 | | Etotal =-7877.228 grad(E)=33.860 E(BOND)=2084.738 E(ANGL)=1499.693 | | E(DIHE)=681.160 E(IMPR)=147.995 E(VDW )=676.537 E(ELEC)=-14480.361 | | E(HARM)=1485.337 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=18.869 | | E(COUP)=0.000 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)=31.557 E(kin)=75.436 temperature=5.266 | | Etotal =81.738 grad(E)=0.706 E(BOND)=55.342 E(ANGL)=55.489 | | E(DIHE)=3.859 E(IMPR)=8.178 E(VDW )=89.041 E(ELEC)=112.201 | | E(HARM)=23.224 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2507.345 E(kin)=5585.045 temperature=389.863 | | Etotal =-8092.390 grad(E)=33.336 E(BOND)=2035.751 E(ANGL)=1454.571 | | E(DIHE)=690.968 E(IMPR)=146.170 E(VDW )=642.600 E(ELEC)=-14506.822 | | E(HARM)=1416.346 E(CDIH)=9.208 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 150 steps ----------------------- | E(kin)+E(total)=766.254 E(kin)=257.433 temperature=17.970 | | Etotal =581.730 grad(E)=1.368 E(BOND)=124.594 E(ANGL)=111.036 | | E(DIHE)=7.950 E(IMPR)=7.681 E(VDW )=79.191 E(ELEC)=132.550 | | E(HARM)=348.661 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2238.896 E(kin)=5832.567 temperature=407.141 | | Etotal =-8071.463 grad(E)=32.979 E(BOND)=1978.600 E(ANGL)=1376.189 | | E(DIHE)=706.724 E(IMPR)=160.539 E(VDW )=680.333 E(ELEC)=-14407.087 | | E(HARM)=1395.971 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 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)=-2182.279 E(kin)=5741.088 temperature=400.756 | | Etotal =-7923.367 grad(E)=33.744 E(BOND)=2071.740 E(ANGL)=1477.966 | | E(DIHE)=697.383 E(IMPR)=155.389 E(VDW )=571.127 E(ELEC)=-14391.857 | | E(HARM)=1467.666 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=19.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.570 E(kin)=73.557 temperature=5.135 | | Etotal =81.118 grad(E)=0.706 E(BOND)=46.548 E(ANGL)=52.912 | | E(DIHE)=5.377 E(IMPR)=5.784 E(VDW )=42.211 E(ELEC)=73.232 | | E(HARM)=33.549 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=4.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2426.078 E(kin)=5624.056 temperature=392.586 | | Etotal =-8050.134 grad(E)=33.438 E(BOND)=2044.748 E(ANGL)=1460.420 | | E(DIHE)=692.571 E(IMPR)=148.475 E(VDW )=624.732 E(ELEC)=-14478.081 | | E(HARM)=1429.176 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=18.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=678.462 E(kin)=235.843 temperature=16.463 | | Etotal =510.694 grad(E)=1.249 E(BOND)=111.478 E(ANGL)=100.246 | | E(DIHE)=7.896 E(IMPR)=8.279 E(VDW )=78.145 E(ELEC)=130.369 | | E(HARM)=303.230 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=3.978 | | E(COUP)=0.000 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] : 26.14811 -8.62559 -3.43900 velocity [A/ps] : -0.00647 -0.03496 -0.00252 ang. mom. [amu A/ps] : -65512.75746 66004.11395 131164.33340 kin. ener. [Kcal/mol] : 0.36475 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14811 -8.62559 -3.43900 velocity [A/ps] : -0.04942 0.03341 -0.00479 ang. mom. [amu A/ps] :-265242.42603 100173.77313 278972.53505 kin. ener. [Kcal/mol] : 1.02859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14811 -8.62559 -3.43900 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)=-2219.317 E(kin)=7248.117 temperature=505.953 | | Etotal =-9467.434 grad(E)=32.455 E(BOND)=1978.600 E(ANGL)=1376.189 | | E(DIHE)=706.724 E(IMPR)=160.539 E(VDW )=680.333 E(ELEC)=-14407.087 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 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 468137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=805.211 E(kin)=7081.687 temperature=494.336 | | Etotal =-6276.476 grad(E)=38.101 E(BOND)=2595.739 E(ANGL)=1876.821 | | E(DIHE)=684.890 E(IMPR)=181.437 E(VDW )=379.631 E(ELEC)=-13960.473 | | E(HARM)=1934.360 E(CDIH)=10.224 E(NCS )=0.000 E(NOE )=20.894 | | E(COUP)=0.000 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)=-529.988 E(kin)=6664.318 temperature=465.201 | | Etotal =-7194.305 grad(E)=36.472 E(BOND)=2407.048 E(ANGL)=1734.581 | | E(DIHE)=698.351 E(IMPR)=165.113 E(VDW )=603.678 E(ELEC)=-14288.565 | | E(HARM)=1449.099 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=23.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1021.670 E(kin)=235.026 temperature=16.406 | | Etotal =925.625 grad(E)=1.488 E(BOND)=157.949 E(ANGL)=126.905 | | E(DIHE)=8.173 E(IMPR)=11.543 E(VDW )=133.588 E(ELEC)=174.597 | | E(HARM)=655.364 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 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 468487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=744.493 E(kin)=7031.706 temperature=490.847 | | Etotal =-6287.213 grad(E)=39.101 E(BOND)=2677.313 E(ANGL)=1960.367 | | E(DIHE)=684.946 E(IMPR)=180.852 E(VDW )=661.016 E(ELEC)=-14313.001 | | E(HARM)=1830.880 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=22.376 | | 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 50 steps ----------------------------- | E(kin)+E(total)=785.164 E(kin)=7174.055 temperature=500.784 | | Etotal =-6388.890 grad(E)=38.262 E(BOND)=2610.192 E(ANGL)=1901.133 | | E(DIHE)=682.443 E(IMPR)=176.841 E(VDW )=523.690 E(ELEC)=-14120.639 | | E(HARM)=1803.018 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=20.600 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.487 E(kin)=72.602 temperature=5.068 | | Etotal =79.586 grad(E)=0.487 E(BOND)=60.888 E(ANGL)=56.383 | | E(DIHE)=6.341 E(IMPR)=4.200 E(VDW )=82.747 E(ELEC)=88.453 | | E(HARM)=46.386 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=6.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=127.588 E(kin)=6919.186 temperature=482.993 | | Etotal =-6791.598 grad(E)=37.367 E(BOND)=2508.620 E(ANGL)=1817.857 | | E(DIHE)=690.397 E(IMPR)=170.977 E(VDW )=563.684 E(ELEC)=-14204.602 | | E(HARM)=1626.059 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=22.161 | | 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 100 steps ----------------------- | E(kin)+E(total)=977.287 E(kin)=308.565 temperature=21.539 | | Etotal =770.540 grad(E)=1.423 E(BOND)=156.985 E(ANGL)=128.751 | | E(DIHE)=10.806 E(IMPR)=10.480 E(VDW )=118.093 E(ELEC)=161.876 | | E(HARM)=497.133 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=739.020 E(kin)=7198.117 temperature=502.463 | | Etotal =-6459.097 grad(E)=37.568 E(BOND)=2486.842 E(ANGL)=1950.735 | | E(DIHE)=689.362 E(IMPR)=185.013 E(VDW )=590.249 E(ELEC)=-14092.266 | | E(HARM)=1694.847 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=23.763 | | 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)=733.498 E(kin)=7165.275 temperature=500.171 | | Etotal =-6431.777 grad(E)=38.119 E(BOND)=2601.111 E(ANGL)=1868.720 | | E(DIHE)=684.108 E(IMPR)=174.796 E(VDW )=652.608 E(ELEC)=-14184.788 | | E(HARM)=1735.724 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=23.372 | | 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)=20.039 E(kin)=82.102 temperature=5.731 | | Etotal =82.752 grad(E)=0.663 E(BOND)=61.258 E(ANGL)=58.828 | | E(DIHE)=4.361 E(IMPR)=6.507 E(VDW )=51.587 E(ELEC)=90.218 | | E(HARM)=47.790 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 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)=329.558 E(kin)=7001.216 temperature=488.719 | | Etotal =-6671.658 grad(E)=37.618 E(BOND)=2539.451 E(ANGL)=1834.812 | | E(DIHE)=688.301 E(IMPR)=172.250 E(VDW )=593.325 E(ELEC)=-14197.997 | | E(HARM)=1662.614 E(CDIH)=13.023 E(NCS )=0.000 E(NOE )=22.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=847.611 E(kin)=281.388 temperature=19.642 | | Etotal =653.357 grad(E)=1.274 E(BOND)=139.934 E(ANGL)=113.047 | | E(DIHE)=9.642 E(IMPR)=9.517 E(VDW )=109.278 E(ELEC)=142.371 | | E(HARM)=410.116 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 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 468889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=715.775 E(kin)=7250.740 temperature=506.137 | | Etotal =-6534.965 grad(E)=37.334 E(BOND)=2578.422 E(ANGL)=1816.344 | | E(DIHE)=704.901 E(IMPR)=182.506 E(VDW )=563.145 E(ELEC)=-14127.401 | | E(HARM)=1709.551 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=25.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=738.722 E(kin)=7169.151 temperature=500.441 | | Etotal =-6430.429 grad(E)=38.070 E(BOND)=2595.092 E(ANGL)=1852.627 | | E(DIHE)=698.111 E(IMPR)=177.980 E(VDW )=554.716 E(ELEC)=-14109.667 | | E(HARM)=1761.452 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=25.751 | | 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)=19.325 E(kin)=80.257 temperature=5.602 | | Etotal =82.614 grad(E)=0.676 E(BOND)=57.872 E(ANGL)=63.304 | | E(DIHE)=10.873 E(IMPR)=6.240 E(VDW )=26.355 E(ELEC)=52.715 | | E(HARM)=57.508 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=3.871 | | 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 200 steps ----------------------------- | E(kin)+E(total)=431.849 E(kin)=7043.200 temperature=491.649 | | Etotal =-6611.351 grad(E)=37.731 E(BOND)=2553.361 E(ANGL)=1839.266 | | E(DIHE)=690.753 E(IMPR)=173.682 E(VDW )=583.673 E(ELEC)=-14175.915 | | E(HARM)=1687.323 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=23.361 | | E(COUP)=0.000 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)=755.193 E(kin)=257.454 temperature=17.972 | | Etotal =576.865 grad(E)=1.170 E(BOND)=126.901 E(ANGL)=103.180 | | E(DIHE)=10.832 E(IMPR)=9.155 E(VDW )=97.002 E(ELEC)=131.757 | | E(HARM)=358.894 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00737 -0.05434 0.01169 ang. mom. [amu A/ps] : 22165.46663-134566.01791 53914.60195 kin. ener. [Kcal/mol] : 0.90265 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.07335 -0.00335 -0.00593 ang. mom. [amu A/ps] :-232833.44512-126558.74925 149381.69001 kin. ener. [Kcal/mol] : 1.55844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 468326 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)=240.132 E(kin)=7074.846 temperature=493.858 | | Etotal =-6834.714 grad(E)=36.869 E(BOND)=2578.422 E(ANGL)=1816.344 | | E(DIHE)=2114.702 E(IMPR)=182.506 E(VDW )=563.145 E(ELEC)=-14127.401 | | E(HARM)=0.000 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=25.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=136.256 E(kin)=7321.199 temperature=511.055 | | Etotal =-7184.943 grad(E)=36.638 E(BOND)=2380.450 E(ANGL)=2080.741 | | E(DIHE)=1716.126 E(IMPR)=197.229 E(VDW )=472.821 E(ELEC)=-14083.950 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=37.289 | | E(COUP)=0.000 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)=286.875 E(kin)=7182.279 temperature=501.358 | | Etotal =-6895.405 grad(E)=36.659 E(BOND)=2437.908 E(ANGL)=2004.194 | | E(DIHE)=1897.503 E(IMPR)=198.759 E(VDW )=606.174 E(ELEC)=-14083.014 | | E(HARM)=0.000 E(CDIH)=17.113 E(NCS )=0.000 E(NOE )=25.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.401 E(kin)=95.917 temperature=6.695 | | Etotal =124.266 grad(E)=0.364 E(BOND)=74.725 E(ANGL)=114.512 | | E(DIHE)=117.852 E(IMPR)=12.950 E(VDW )=80.418 E(ELEC)=52.085 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=6.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-498.139 E(kin)=7134.381 temperature=498.014 | | Etotal =-7632.520 grad(E)=36.191 E(BOND)=2258.107 E(ANGL)=2178.549 | | E(DIHE)=1603.884 E(IMPR)=209.207 E(VDW )=427.653 E(ELEC)=-14364.223 | | E(HARM)=0.000 E(CDIH)=18.996 E(NCS )=0.000 E(NOE )=35.306 | | 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)=-252.603 E(kin)=7236.359 temperature=505.133 | | Etotal =-7488.962 grad(E)=35.941 E(BOND)=2346.418 E(ANGL)=2053.765 | | E(DIHE)=1647.003 E(IMPR)=196.147 E(VDW )=388.631 E(ELEC)=-14180.696 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=42.165 | | E(COUP)=0.000 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)=179.239 E(kin)=73.528 temperature=5.133 | | Etotal =166.902 grad(E)=0.477 E(BOND)=70.153 E(ANGL)=45.032 | | E(DIHE)=33.788 E(IMPR)=7.525 E(VDW )=47.103 E(ELEC)=101.900 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=6.015 | | 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 100 steps ----------------------------- | E(kin)+E(total)=17.136 E(kin)=7209.319 temperature=503.245 | | Etotal =-7192.183 grad(E)=36.300 E(BOND)=2392.163 E(ANGL)=2028.979 | | E(DIHE)=1772.253 E(IMPR)=197.453 E(VDW )=497.403 E(ELEC)=-14131.855 | | E(HARM)=0.000 E(CDIH)=17.359 E(NCS )=0.000 E(NOE )=34.061 | | E(COUP)=0.000 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)=301.279 E(kin)=89.635 temperature=6.257 | | Etotal =331.250 grad(E)=0.556 E(BOND)=85.704 E(ANGL)=90.469 | | E(DIHE)=152.325 E(IMPR)=10.671 E(VDW )=127.178 E(ELEC)=94.518 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=10.222 | | E(COUP)=0.000 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 471128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-624.637 E(kin)=7258.622 temperature=506.687 | | Etotal =-7883.259 grad(E)=35.455 E(BOND)=2193.509 E(ANGL)=2080.902 | | E(DIHE)=1617.049 E(IMPR)=207.696 E(VDW )=434.914 E(ELEC)=-14468.679 | | E(HARM)=0.000 E(CDIH)=16.633 E(NCS )=0.000 E(NOE )=34.717 | | E(COUP)=0.000 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)=-544.992 E(kin)=7181.719 temperature=501.319 | | Etotal =-7726.711 grad(E)=35.484 E(BOND)=2294.926 E(ANGL)=2059.857 | | E(DIHE)=1610.806 E(IMPR)=225.131 E(VDW )=441.297 E(ELEC)=-14410.426 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=36.353 | | E(COUP)=0.000 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)=37.532 E(kin)=61.833 temperature=4.316 | | Etotal =76.649 grad(E)=0.333 E(BOND)=55.043 E(ANGL)=45.499 | | E(DIHE)=5.375 E(IMPR)=9.191 E(VDW )=24.662 E(ELEC)=75.814 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 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)=-170.240 E(kin)=7200.119 temperature=502.603 | | Etotal =-7370.359 grad(E)=36.028 E(BOND)=2359.751 E(ANGL)=2039.272 | | E(DIHE)=1718.437 E(IMPR)=206.679 E(VDW )=478.701 E(ELEC)=-14224.712 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=34.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=362.218 E(kin)=82.462 temperature=5.756 | | Etotal =372.294 grad(E)=0.625 E(BOND)=89.486 E(ANGL)=79.740 | | E(DIHE)=145.844 E(IMPR)=16.562 E(VDW )=108.097 E(ELEC)=158.482 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=9.620 | | E(COUP)=0.000 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 475492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-941.245 E(kin)=7115.957 temperature=496.728 | | Etotal =-8057.202 grad(E)=35.867 E(BOND)=2252.222 E(ANGL)=2093.362 | | E(DIHE)=1596.982 E(IMPR)=206.794 E(VDW )=521.121 E(ELEC)=-14769.176 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=26.096 | | E(COUP)=0.000 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)=-819.680 E(kin)=7199.498 temperature=502.560 | | Etotal =-8019.178 grad(E)=35.213 E(BOND)=2268.407 E(ANGL)=2006.554 | | E(DIHE)=1604.220 E(IMPR)=212.275 E(VDW )=467.666 E(ELEC)=-14630.012 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=35.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.127 E(kin)=59.091 temperature=4.125 | | Etotal =92.226 grad(E)=0.411 E(BOND)=47.823 E(ANGL)=43.332 | | E(DIHE)=9.919 E(IMPR)=5.505 E(VDW )=55.294 E(ELEC)=112.665 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-332.600 E(kin)=7199.964 temperature=502.592 | | Etotal =-7532.564 grad(E)=35.825 E(BOND)=2336.915 E(ANGL)=2031.092 | | E(DIHE)=1689.883 E(IMPR)=208.078 E(VDW )=475.942 E(ELEC)=-14326.037 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=34.899 | | 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)=423.383 E(kin)=77.285 temperature=5.395 | | Etotal =430.128 grad(E)=0.678 E(BOND)=90.234 E(ANGL)=73.749 | | E(DIHE)=135.733 E(IMPR)=14.805 E(VDW )=97.729 E(ELEC)=229.806 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=8.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1087.314 E(kin)=7191.804 temperature=502.023 | | Etotal =-8279.118 grad(E)=34.788 E(BOND)=2246.620 E(ANGL)=2006.443 | | E(DIHE)=1527.630 E(IMPR)=230.755 E(VDW )=472.382 E(ELEC)=-14818.819 | | E(HARM)=0.000 E(CDIH)=24.263 E(NCS )=0.000 E(NOE )=31.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1011.975 E(kin)=7180.347 temperature=501.223 | | Etotal =-8192.322 grad(E)=35.064 E(BOND)=2256.769 E(ANGL)=2087.267 | | E(DIHE)=1552.391 E(IMPR)=220.328 E(VDW )=505.961 E(ELEC)=-14864.608 | | E(HARM)=0.000 E(CDIH)=17.578 E(NCS )=0.000 E(NOE )=31.992 | | E(COUP)=0.000 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)=36.062 E(kin)=43.680 temperature=3.049 | | Etotal =56.712 grad(E)=0.280 E(BOND)=53.342 E(ANGL)=44.815 | | E(DIHE)=25.959 E(IMPR)=9.020 E(VDW )=36.902 E(ELEC)=46.846 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 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)=-468.475 E(kin)=7196.040 temperature=502.318 | | Etotal =-7664.515 grad(E)=35.672 E(BOND)=2320.886 E(ANGL)=2042.327 | | E(DIHE)=1662.385 E(IMPR)=210.528 E(VDW )=481.946 E(ELEC)=-14433.751 | | E(HARM)=0.000 E(CDIH)=16.847 E(NCS )=0.000 E(NOE )=34.317 | | 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 250 steps ----------------------- | E(kin)+E(total)=466.380 E(kin)=72.260 temperature=5.044 | | Etotal =467.221 grad(E)=0.690 E(BOND)=90.058 E(ANGL)=72.510 | | E(DIHE)=133.784 E(IMPR)=14.684 E(VDW )=89.762 E(ELEC)=298.492 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 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 487958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1164.087 E(kin)=7166.307 temperature=500.243 | | Etotal =-8330.394 grad(E)=34.939 E(BOND)=2325.490 E(ANGL)=1970.677 | | E(DIHE)=1533.277 E(IMPR)=225.004 E(VDW )=490.030 E(ELEC)=-14907.312 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=22.021 | | 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)=-1168.355 E(kin)=7172.388 temperature=500.667 | | Etotal =-8340.743 grad(E)=34.901 E(BOND)=2237.772 E(ANGL)=2042.374 | | E(DIHE)=1539.387 E(IMPR)=223.848 E(VDW )=518.152 E(ELEC)=-14954.107 | | E(HARM)=0.000 E(CDIH)=20.210 E(NCS )=0.000 E(NOE )=31.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.574 E(kin)=61.418 temperature=4.287 | | Etotal =67.355 grad(E)=0.376 E(BOND)=64.509 E(ANGL)=47.387 | | E(DIHE)=5.836 E(IMPR)=6.086 E(VDW )=21.236 E(ELEC)=58.859 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=4.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-585.122 E(kin)=7192.098 temperature=502.043 | | Etotal =-7777.220 grad(E)=35.544 E(BOND)=2307.033 E(ANGL)=2042.335 | | E(DIHE)=1641.885 E(IMPR)=212.748 E(VDW )=487.980 E(ELEC)=-14520.477 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=33.868 | | E(COUP)=0.000 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)=499.622 E(kin)=71.117 temperature=4.964 | | Etotal =496.166 grad(E)=0.709 E(BOND)=91.716 E(ANGL)=68.962 | | E(DIHE)=130.468 E(IMPR)=14.509 E(VDW )=83.496 E(ELEC)=335.309 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 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 493936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1310.553 E(kin)=7251.759 temperature=506.208 | | Etotal =-8562.312 grad(E)=34.160 E(BOND)=2281.813 E(ANGL)=1943.490 | | E(DIHE)=1562.844 E(IMPR)=249.506 E(VDW )=463.694 E(ELEC)=-15112.336 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=37.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.837 E(kin)=7181.792 temperature=501.324 | | Etotal =-8477.629 grad(E)=34.647 E(BOND)=2213.814 E(ANGL)=2034.759 | | E(DIHE)=1537.231 E(IMPR)=234.153 E(VDW )=483.513 E(ELEC)=-15032.289 | | E(HARM)=0.000 E(CDIH)=18.204 E(NCS )=0.000 E(NOE )=32.985 | | E(COUP)=0.000 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)=57.950 E(kin)=55.676 temperature=3.886 | | Etotal =64.928 grad(E)=0.408 E(BOND)=52.234 E(ANGL)=52.986 | | E(DIHE)=16.901 E(IMPR)=6.591 E(VDW )=19.733 E(ELEC)=45.886 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=6.581 | | E(COUP)=0.000 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)=-686.653 E(kin)=7190.626 temperature=501.940 | | Etotal =-7877.279 grad(E)=35.416 E(BOND)=2293.716 E(ANGL)=2041.253 | | E(DIHE)=1626.935 E(IMPR)=215.806 E(VDW )=487.342 E(ELEC)=-14593.593 | | E(HARM)=0.000 E(CDIH)=17.521 E(NCS )=0.000 E(NOE )=33.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=525.635 E(kin)=69.217 temperature=4.832 | | Etotal =521.234 grad(E)=0.744 E(BOND)=93.080 E(ANGL)=66.966 | | E(DIHE)=126.381 E(IMPR)=15.580 E(VDW )=77.677 E(ELEC)=358.813 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=7.774 | | E(COUP)=0.000 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 502085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1432.807 E(kin)=7201.851 temperature=502.724 | | Etotal =-8634.658 grad(E)=34.107 E(BOND)=2231.558 E(ANGL)=1984.467 | | E(DIHE)=1553.216 E(IMPR)=243.966 E(VDW )=490.622 E(ELEC)=-15178.636 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=21.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1380.544 E(kin)=7176.451 temperature=500.951 | | Etotal =-8556.995 grad(E)=34.538 E(BOND)=2196.014 E(ANGL)=2031.723 | | E(DIHE)=1553.958 E(IMPR)=242.310 E(VDW )=451.908 E(ELEC)=-15083.245 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=31.818 | | 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)=32.132 E(kin)=50.094 temperature=3.497 | | Etotal =54.788 grad(E)=0.314 E(BOND)=39.734 E(ANGL)=50.912 | | E(DIHE)=3.973 E(IMPR)=9.228 E(VDW )=19.531 E(ELEC)=47.975 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-773.389 E(kin)=7188.854 temperature=501.817 | | Etotal =-7962.243 grad(E)=35.306 E(BOND)=2281.504 E(ANGL)=2040.061 | | E(DIHE)=1617.812 E(IMPR)=219.119 E(VDW )=482.913 E(ELEC)=-14654.800 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=33.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=542.722 E(kin)=67.289 temperature=4.697 | | Etotal =537.245 grad(E)=0.762 E(BOND)=93.927 E(ANGL)=65.252 | | E(DIHE)=120.665 E(IMPR)=17.317 E(VDW )=73.923 E(ELEC)=373.048 | | E(HARM)=0.000 E(CDIH)=5.151 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 510997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1484.840 E(kin)=7208.432 temperature=503.183 | | Etotal =-8693.272 grad(E)=34.470 E(BOND)=2241.606 E(ANGL)=2038.504 | | E(DIHE)=1535.991 E(IMPR)=231.192 E(VDW )=526.839 E(ELEC)=-15314.012 | | E(HARM)=0.000 E(CDIH)=19.251 E(NCS )=0.000 E(NOE )=27.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.313 E(kin)=7170.766 temperature=500.554 | | Etotal =-8653.079 grad(E)=34.531 E(BOND)=2187.942 E(ANGL)=2011.037 | | E(DIHE)=1539.037 E(IMPR)=236.259 E(VDW )=480.526 E(ELEC)=-15161.882 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=32.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.350 E(kin)=43.876 temperature=3.063 | | Etotal =42.454 grad(E)=0.282 E(BOND)=49.250 E(ANGL)=38.688 | | E(DIHE)=6.286 E(IMPR)=4.508 E(VDW )=34.977 E(ELEC)=48.439 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 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)=-852.158 E(kin)=7186.844 temperature=501.676 | | Etotal =-8039.003 grad(E)=35.220 E(BOND)=2271.108 E(ANGL)=2036.837 | | E(DIHE)=1609.060 E(IMPR)=221.023 E(VDW )=482.648 E(ELEC)=-14711.142 | | E(HARM)=0.000 E(CDIH)=18.080 E(NCS )=0.000 E(NOE )=33.384 | | 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 450 steps ----------------------- | E(kin)+E(total)=558.124 E(kin)=65.352 temperature=4.562 | | Etotal =551.270 grad(E)=0.764 E(BOND)=94.743 E(ANGL)=63.515 | | E(DIHE)=116.446 E(IMPR)=17.258 E(VDW )=70.667 E(ELEC)=386.469 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 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 518180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1549.273 E(kin)=7134.350 temperature=498.012 | | Etotal =-8683.623 grad(E)=34.437 E(BOND)=2239.912 E(ANGL)=2050.443 | | E(DIHE)=1552.399 E(IMPR)=237.929 E(VDW )=456.510 E(ELEC)=-15270.684 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=31.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1561.653 E(kin)=7168.484 temperature=500.395 | | Etotal =-8730.136 grad(E)=34.444 E(BOND)=2184.350 E(ANGL)=2026.832 | | E(DIHE)=1530.689 E(IMPR)=220.394 E(VDW )=469.509 E(ELEC)=-15215.485 | | E(HARM)=0.000 E(CDIH)=17.709 E(NCS )=0.000 E(NOE )=35.864 | | E(COUP)=0.000 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)=28.594 E(kin)=41.295 temperature=2.883 | | Etotal =41.002 grad(E)=0.215 E(BOND)=50.155 E(ANGL)=32.651 | | E(DIHE)=9.386 E(IMPR)=5.833 E(VDW )=22.819 E(ELEC)=43.860 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=5.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-923.108 E(kin)=7185.008 temperature=501.548 | | Etotal =-8108.116 grad(E)=35.142 E(BOND)=2262.432 E(ANGL)=2035.836 | | E(DIHE)=1601.223 E(IMPR)=220.960 E(VDW )=481.334 E(ELEC)=-14761.576 | | E(HARM)=0.000 E(CDIH)=18.043 E(NCS )=0.000 E(NOE )=33.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=570.735 E(kin)=63.598 temperature=4.439 | | Etotal =562.731 grad(E)=0.765 E(BOND)=94.908 E(ANGL)=61.208 | | E(DIHE)=112.983 E(IMPR)=16.477 E(VDW )=67.543 E(ELEC)=396.872 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 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 526377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1676.168 E(kin)=7146.640 temperature=498.870 | | Etotal =-8822.808 grad(E)=33.918 E(BOND)=2197.586 E(ANGL)=2009.661 | | E(DIHE)=1541.678 E(IMPR)=247.885 E(VDW )=408.213 E(ELEC)=-15270.572 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=32.127 | | 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)=-1574.560 E(kin)=7178.081 temperature=501.065 | | Etotal =-8752.641 grad(E)=34.432 E(BOND)=2178.601 E(ANGL)=2026.718 | | E(DIHE)=1542.242 E(IMPR)=249.162 E(VDW )=478.479 E(ELEC)=-15282.203 | | E(HARM)=0.000 E(CDIH)=18.961 E(NCS )=0.000 E(NOE )=35.398 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.040 E(kin)=38.205 temperature=2.667 | | Etotal =69.394 grad(E)=0.233 E(BOND)=49.252 E(ANGL)=36.193 | | E(DIHE)=7.908 E(IMPR)=7.200 E(VDW )=24.657 E(ELEC)=54.796 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 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)=-982.331 E(kin)=7184.379 temperature=501.504 | | Etotal =-8166.709 grad(E)=35.078 E(BOND)=2254.811 E(ANGL)=2035.007 | | E(DIHE)=1595.861 E(IMPR)=223.524 E(VDW )=481.074 E(ELEC)=-14808.906 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=33.793 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=575.722 E(kin)=61.755 temperature=4.311 | | Etotal =568.021 grad(E)=0.760 E(BOND)=94.815 E(ANGL)=59.429 | | E(DIHE)=109.078 E(IMPR)=17.811 E(VDW )=64.833 E(ELEC)=407.262 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=7.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1669.682 E(kin)=7125.923 temperature=497.424 | | Etotal =-8795.605 grad(E)=34.486 E(BOND)=2234.622 E(ANGL)=1963.811 | | E(DIHE)=1558.175 E(IMPR)=241.594 E(VDW )=379.083 E(ELEC)=-15223.379 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=35.258 | | E(COUP)=0.000 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)=-1636.644 E(kin)=7163.028 temperature=500.014 | | Etotal =-8799.672 grad(E)=34.388 E(BOND)=2175.942 E(ANGL)=1999.773 | | E(DIHE)=1537.547 E(IMPR)=242.670 E(VDW )=394.465 E(ELEC)=-15200.628 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=31.505 | | 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)=17.752 E(kin)=34.986 temperature=2.442 | | Etotal =37.920 grad(E)=0.220 E(BOND)=52.540 E(ANGL)=34.734 | | E(DIHE)=9.529 E(IMPR)=9.754 E(VDW )=27.650 E(ELEC)=42.877 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.800 | | E(COUP)=0.000 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)=-1036.857 E(kin)=7182.599 temperature=501.380 | | Etotal =-8219.456 grad(E)=35.020 E(BOND)=2248.239 E(ANGL)=2032.071 | | E(DIHE)=1591.001 E(IMPR)=225.120 E(VDW )=473.857 E(ELEC)=-14841.549 | | E(HARM)=0.000 E(CDIH)=18.204 E(NCS )=0.000 E(NOE )=33.602 | | E(COUP)=0.000 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)=580.142 E(kin)=60.271 temperature=4.207 | | Etotal =571.389 grad(E)=0.755 E(BOND)=94.583 E(ANGL)=58.590 | | E(DIHE)=105.706 E(IMPR)=18.076 E(VDW )=67.006 E(ELEC)=404.865 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=7.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1654.412 E(kin)=7174.259 temperature=500.798 | | Etotal =-8828.670 grad(E)=34.300 E(BOND)=2194.880 E(ANGL)=2026.157 | | E(DIHE)=1528.501 E(IMPR)=234.158 E(VDW )=329.850 E(ELEC)=-15191.144 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=37.646 | | E(COUP)=0.000 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)=-1612.982 E(kin)=7161.243 temperature=499.889 | | Etotal =-8774.225 grad(E)=34.434 E(BOND)=2177.588 E(ANGL)=2007.216 | | E(DIHE)=1535.974 E(IMPR)=244.609 E(VDW )=341.086 E(ELEC)=-15127.522 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=28.401 | | E(COUP)=0.000 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)=40.617 E(kin)=48.447 temperature=3.382 | | Etotal =57.563 grad(E)=0.179 E(BOND)=55.381 E(ANGL)=38.783 | | E(DIHE)=8.020 E(IMPR)=5.087 E(VDW )=58.880 E(ELEC)=76.941 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=4.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1081.174 E(kin)=7180.957 temperature=501.265 | | Etotal =-8262.131 grad(E)=34.975 E(BOND)=2242.804 E(ANGL)=2030.159 | | E(DIHE)=1586.768 E(IMPR)=226.619 E(VDW )=463.644 E(ELEC)=-14863.547 | | E(HARM)=0.000 E(CDIH)=18.221 E(NCS )=0.000 E(NOE )=33.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=578.247 E(kin)=59.717 temperature=4.169 | | Etotal =568.752 grad(E)=0.744 E(BOND)=94.065 E(ANGL)=57.692 | | E(DIHE)=102.636 E(IMPR)=18.181 E(VDW )=75.251 E(ELEC)=396.949 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=7.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1649.182 E(kin)=7193.462 temperature=502.138 | | Etotal =-8842.643 grad(E)=34.369 E(BOND)=2200.474 E(ANGL)=1988.387 | | E(DIHE)=1509.017 E(IMPR)=235.248 E(VDW )=329.453 E(ELEC)=-15160.076 | | E(HARM)=0.000 E(CDIH)=22.087 E(NCS )=0.000 E(NOE )=32.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.851 E(kin)=7163.444 temperature=500.043 | | Etotal =-8839.294 grad(E)=34.351 E(BOND)=2164.003 E(ANGL)=2016.794 | | E(DIHE)=1521.668 E(IMPR)=237.255 E(VDW )=309.446 E(ELEC)=-15144.545 | | E(HARM)=0.000 E(CDIH)=21.192 E(NCS )=0.000 E(NOE )=34.892 | | E(COUP)=0.000 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)=17.484 E(kin)=36.229 temperature=2.529 | | Etotal =37.743 grad(E)=0.205 E(BOND)=53.325 E(ANGL)=40.393 | | E(DIHE)=8.625 E(IMPR)=7.329 E(VDW )=45.219 E(ELEC)=45.099 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=7.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1123.651 E(kin)=7179.706 temperature=501.178 | | Etotal =-8303.357 grad(E)=34.931 E(BOND)=2237.175 E(ANGL)=2029.205 | | E(DIHE)=1582.118 E(IMPR)=227.379 E(VDW )=452.630 E(ELEC)=-14883.619 | | E(HARM)=0.000 E(CDIH)=18.433 E(NCS )=0.000 E(NOE )=33.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=577.896 E(kin)=58.528 temperature=4.086 | | Etotal =567.952 grad(E)=0.737 E(BOND)=93.974 E(ANGL)=56.736 | | E(DIHE)=100.340 E(IMPR)=17.841 E(VDW )=83.555 E(ELEC)=389.482 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=7.240 | | E(COUP)=0.000 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 554180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1833.140 E(kin)=7230.188 temperature=504.702 | | Etotal =-9063.328 grad(E)=34.024 E(BOND)=2109.529 E(ANGL)=1974.588 | | E(DIHE)=1511.067 E(IMPR)=247.852 E(VDW )=489.289 E(ELEC)=-15439.204 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=29.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.570 E(kin)=7185.820 temperature=501.605 | | Etotal =-8992.390 grad(E)=34.258 E(BOND)=2169.743 E(ANGL)=1980.694 | | E(DIHE)=1502.171 E(IMPR)=229.475 E(VDW )=436.726 E(ELEC)=-15357.820 | | E(HARM)=0.000 E(CDIH)=17.066 E(NCS )=0.000 E(NOE )=29.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.019 E(kin)=45.480 temperature=3.175 | | Etotal =64.463 grad(E)=0.196 E(BOND)=60.729 E(ANGL)=38.658 | | E(DIHE)=13.209 E(IMPR)=6.459 E(VDW )=62.919 E(ELEC)=134.432 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 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)=-1169.179 E(kin)=7180.113 temperature=501.206 | | Etotal =-8349.292 grad(E)=34.886 E(BOND)=2232.680 E(ANGL)=2025.970 | | E(DIHE)=1576.789 E(IMPR)=227.518 E(VDW )=451.569 E(ELEC)=-14915.232 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=33.071 | | 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 750 steps ----------------------- | E(kin)+E(total)=584.016 E(kin)=57.770 temperature=4.033 | | Etotal =575.225 grad(E)=0.733 E(BOND)=93.655 E(ANGL)=57.013 | | E(DIHE)=99.027 E(IMPR)=17.324 E(VDW )=82.435 E(ELEC)=395.954 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 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 559632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1836.073 E(kin)=7133.117 temperature=497.926 | | Etotal =-8969.190 grad(E)=34.463 E(BOND)=2119.376 E(ANGL)=2064.295 | | E(DIHE)=1541.543 E(IMPR)=234.131 E(VDW )=386.727 E(ELEC)=-15361.030 | | E(HARM)=0.000 E(CDIH)=14.828 E(NCS )=0.000 E(NOE )=30.940 | | E(COUP)=0.000 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)=-1857.850 E(kin)=7161.706 temperature=499.922 | | Etotal =-9019.557 grad(E)=34.148 E(BOND)=2161.328 E(ANGL)=2005.708 | | E(DIHE)=1520.822 E(IMPR)=238.541 E(VDW )=377.928 E(ELEC)=-15367.861 | | E(HARM)=0.000 E(CDIH)=16.180 E(NCS )=0.000 E(NOE )=27.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.265 E(kin)=49.755 temperature=3.473 | | Etotal =58.393 grad(E)=0.209 E(BOND)=55.337 E(ANGL)=43.417 | | E(DIHE)=6.913 E(IMPR)=8.537 E(VDW )=47.107 E(ELEC)=40.366 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=2.825 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1212.221 E(kin)=7178.963 temperature=501.126 | | Etotal =-8391.184 grad(E)=34.840 E(BOND)=2228.220 E(ANGL)=2024.704 | | E(DIHE)=1573.291 E(IMPR)=228.207 E(VDW )=446.967 E(ELEC)=-14943.521 | | E(HARM)=0.000 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=32.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=589.608 E(kin)=57.475 temperature=4.012 | | Etotal =580.293 grad(E)=0.734 E(BOND)=93.342 E(ANGL)=56.473 | | E(DIHE)=96.850 E(IMPR)=17.119 E(VDW )=82.628 E(ELEC)=398.857 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 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 565631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1769.349 E(kin)=7086.104 temperature=494.644 | | Etotal =-8855.453 grad(E)=34.720 E(BOND)=2120.350 E(ANGL)=2005.279 | | E(DIHE)=1500.837 E(IMPR)=238.782 E(VDW )=308.999 E(ELEC)=-15071.933 | | E(HARM)=0.000 E(CDIH)=16.211 E(NCS )=0.000 E(NOE )=26.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.623 E(kin)=7153.871 temperature=499.375 | | Etotal =-8936.495 grad(E)=34.248 E(BOND)=2174.911 E(ANGL)=1953.764 | | E(DIHE)=1510.421 E(IMPR)=226.164 E(VDW )=348.842 E(ELEC)=-15196.155 | | E(HARM)=0.000 E(CDIH)=18.528 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 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)=34.022 E(kin)=41.958 temperature=2.929 | | Etotal =51.763 grad(E)=0.386 E(BOND)=59.725 E(ANGL)=35.795 | | E(DIHE)=15.940 E(IMPR)=6.673 E(VDW )=51.590 E(ELEC)=76.225 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=3.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1245.774 E(kin)=7177.487 temperature=501.023 | | Etotal =-8423.261 grad(E)=34.805 E(BOND)=2225.085 E(ANGL)=2020.531 | | E(DIHE)=1569.592 E(IMPR)=228.087 E(VDW )=441.195 E(ELEC)=-14958.382 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=32.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=587.597 E(kin)=56.986 temperature=3.978 | | Etotal =577.540 grad(E)=0.731 E(BOND)=92.560 E(ANGL)=57.927 | | E(DIHE)=95.194 E(IMPR)=16.693 E(VDW )=84.352 E(ELEC)=391.924 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=7.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1836.126 E(kin)=7266.396 temperature=507.229 | | Etotal =-9102.522 grad(E)=34.333 E(BOND)=2114.642 E(ANGL)=1914.011 | | E(DIHE)=1500.981 E(IMPR)=241.172 E(VDW )=310.657 E(ELEC)=-15234.436 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=32.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.489 E(kin)=7175.389 temperature=500.877 | | Etotal =-8968.878 grad(E)=34.342 E(BOND)=2178.000 E(ANGL)=1958.880 | | E(DIHE)=1496.888 E(IMPR)=237.611 E(VDW )=329.975 E(ELEC)=-15222.934 | | E(HARM)=0.000 E(CDIH)=20.831 E(NCS )=0.000 E(NOE )=31.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.310 E(kin)=44.360 temperature=3.097 | | Etotal =51.478 grad(E)=0.202 E(BOND)=48.716 E(ANGL)=35.519 | | E(DIHE)=6.692 E(IMPR)=9.333 E(VDW )=14.638 E(ELEC)=51.094 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=6.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1276.203 E(kin)=7177.370 temperature=501.015 | | Etotal =-8453.573 grad(E)=34.779 E(BOND)=2222.469 E(ANGL)=2017.106 | | E(DIHE)=1565.553 E(IMPR)=228.616 E(VDW )=435.016 E(ELEC)=-14973.080 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=32.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=584.694 E(kin)=56.361 temperature=3.934 | | Etotal =575.142 grad(E)=0.720 E(BOND)=91.321 E(ANGL)=58.640 | | E(DIHE)=94.012 E(IMPR)=16.516 E(VDW )=85.913 E(ELEC)=385.860 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.997 | | 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 573025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1920.998 E(kin)=7165.133 temperature=500.161 | | Etotal =-9086.131 grad(E)=34.077 E(BOND)=2161.560 E(ANGL)=1934.912 | | E(DIHE)=1505.538 E(IMPR)=220.538 E(VDW )=316.081 E(ELEC)=-15269.034 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=35.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1943.822 E(kin)=7169.974 temperature=500.499 | | Etotal =-9113.796 grad(E)=34.147 E(BOND)=2160.082 E(ANGL)=1934.684 | | E(DIHE)=1495.954 E(IMPR)=231.339 E(VDW )=295.310 E(ELEC)=-15282.366 | | E(HARM)=0.000 E(CDIH)=17.528 E(NCS )=0.000 E(NOE )=33.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.846 E(kin)=48.628 temperature=3.394 | | Etotal =52.181 grad(E)=0.205 E(BOND)=39.992 E(ANGL)=18.205 | | E(DIHE)=5.453 E(IMPR)=4.793 E(VDW )=17.418 E(ELEC)=62.278 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=5.092 | | E(COUP)=0.000 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)=-1311.340 E(kin)=7176.981 temperature=500.988 | | Etotal =-8488.321 grad(E)=34.746 E(BOND)=2219.185 E(ANGL)=2012.768 | | E(DIHE)=1561.890 E(IMPR)=228.759 E(VDW )=427.663 E(ELEC)=-14989.358 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=32.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=588.375 E(kin)=56.005 temperature=3.909 | | Etotal =579.013 grad(E)=0.717 E(BOND)=90.437 E(ANGL)=60.115 | | E(DIHE)=92.824 E(IMPR)=16.124 E(VDW )=89.340 E(ELEC)=382.133 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=6.916 | | E(COUP)=0.000 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 575613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1824.839 E(kin)=7170.432 temperature=500.531 | | Etotal =-8995.271 grad(E)=34.487 E(BOND)=2140.502 E(ANGL)=1979.902 | | E(DIHE)=1499.411 E(IMPR)=255.765 E(VDW )=280.509 E(ELEC)=-15219.328 | | E(HARM)=0.000 E(CDIH)=32.931 E(NCS )=0.000 E(NOE )=35.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.692 E(kin)=7152.357 temperature=499.269 | | Etotal =-9036.049 grad(E)=34.161 E(BOND)=2162.907 E(ANGL)=1949.147 | | E(DIHE)=1497.814 E(IMPR)=237.605 E(VDW )=302.376 E(ELEC)=-15235.239 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=30.258 | | E(COUP)=0.000 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)=46.395 E(kin)=41.835 temperature=2.920 | | Etotal =60.900 grad(E)=0.241 E(BOND)=49.715 E(ANGL)=42.563 | | E(DIHE)=8.883 E(IMPR)=11.754 E(VDW )=27.621 E(ELEC)=51.751 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=4.848 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1339.958 E(kin)=7175.750 temperature=500.902 | | Etotal =-8515.708 grad(E)=34.717 E(BOND)=2216.371 E(ANGL)=2009.587 | | E(DIHE)=1558.686 E(IMPR)=229.202 E(VDW )=421.399 E(ELEC)=-15001.652 | | E(HARM)=0.000 E(CDIH)=18.364 E(NCS )=0.000 E(NOE )=32.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=586.979 E(kin)=55.642 temperature=3.884 | | Etotal =577.000 grad(E)=0.712 E(BOND)=89.688 E(ANGL)=60.959 | | E(DIHE)=91.566 E(IMPR)=16.051 E(VDW )=91.468 E(ELEC)=376.470 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1796.816 E(kin)=7124.590 temperature=497.331 | | Etotal =-8921.405 grad(E)=34.553 E(BOND)=2193.791 E(ANGL)=1922.886 | | E(DIHE)=1481.599 E(IMPR)=258.296 E(VDW )=240.330 E(ELEC)=-15072.920 | | E(HARM)=0.000 E(CDIH)=21.987 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)=-1833.986 E(kin)=7158.637 temperature=499.707 | | Etotal =-8992.624 grad(E)=34.204 E(BOND)=2168.630 E(ANGL)=1957.326 | | E(DIHE)=1506.989 E(IMPR)=247.319 E(VDW )=270.788 E(ELEC)=-15193.831 | | E(HARM)=0.000 E(CDIH)=17.097 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 50 steps ----------------------- | E(kin)+E(total)=24.070 E(kin)=35.717 temperature=2.493 | | Etotal =43.283 grad(E)=0.259 E(BOND)=45.137 E(ANGL)=38.876 | | E(DIHE)=8.534 E(IMPR)=6.352 E(VDW )=29.363 E(ELEC)=79.155 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=2.471 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1363.483 E(kin)=7174.935 temperature=500.845 | | Etotal =-8538.418 grad(E)=34.692 E(BOND)=2214.098 E(ANGL)=2007.098 | | E(DIHE)=1556.225 E(IMPR)=230.064 E(VDW )=414.227 E(ELEC)=-15010.803 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=32.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=582.438 E(kin)=54.979 temperature=3.838 | | Etotal =572.259 grad(E)=0.706 E(BOND)=88.664 E(ANGL)=61.114 | | E(DIHE)=90.055 E(IMPR)=16.191 E(VDW )=95.067 E(ELEC)=370.073 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 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 578916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1830.132 E(kin)=7160.789 temperature=499.858 | | Etotal =-8990.921 grad(E)=34.013 E(BOND)=2109.058 E(ANGL)=1999.095 | | E(DIHE)=1490.976 E(IMPR)=242.755 E(VDW )=278.203 E(ELEC)=-15144.644 | | E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=20.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.293 E(kin)=7166.112 temperature=500.229 | | Etotal =-8958.405 grad(E)=34.295 E(BOND)=2171.434 E(ANGL)=1976.514 | | E(DIHE)=1496.527 E(IMPR)=234.335 E(VDW )=265.954 E(ELEC)=-15148.962 | | E(HARM)=0.000 E(CDIH)=17.308 E(NCS )=0.000 E(NOE )=28.486 | | E(COUP)=0.000 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)=34.188 E(kin)=41.343 temperature=2.886 | | Etotal =52.256 grad(E)=0.262 E(BOND)=38.512 E(ANGL)=41.865 | | E(DIHE)=10.568 E(IMPR)=11.129 E(VDW )=27.134 E(ELEC)=38.592 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=4.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1382.975 E(kin)=7174.534 temperature=500.817 | | Etotal =-8557.508 grad(E)=34.674 E(BOND)=2212.159 E(ANGL)=2005.708 | | E(DIHE)=1553.511 E(IMPR)=230.259 E(VDW )=407.487 E(ELEC)=-15017.083 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=32.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=576.060 E(kin)=54.464 temperature=3.802 | | Etotal =566.014 grad(E)=0.697 E(BOND)=87.466 E(ANGL)=60.707 | | E(DIHE)=88.887 E(IMPR)=16.021 E(VDW )=98.052 E(ELEC)=362.802 | | E(HARM)=0.000 E(CDIH)=5.154 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 | ------------------------------------------------------------------------------- NBONDS: found 581423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1868.702 E(kin)=7198.402 temperature=502.483 | | Etotal =-9067.103 grad(E)=34.349 E(BOND)=2143.704 E(ANGL)=1902.421 | | E(DIHE)=1530.981 E(IMPR)=229.241 E(VDW )=157.141 E(ELEC)=-15098.451 | | E(HARM)=0.000 E(CDIH)=35.029 E(NCS )=0.000 E(NOE )=32.831 | | E(COUP)=0.000 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)=-1862.834 E(kin)=7169.555 temperature=500.469 | | Etotal =-9032.389 grad(E)=34.309 E(BOND)=2169.208 E(ANGL)=1953.820 | | E(DIHE)=1498.529 E(IMPR)=239.095 E(VDW )=243.244 E(ELEC)=-15184.507 | | E(HARM)=0.000 E(CDIH)=18.838 E(NCS )=0.000 E(NOE )=29.384 | | 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)=43.056 E(kin)=40.751 temperature=2.845 | | Etotal =55.134 grad(E)=0.224 E(BOND)=51.500 E(ANGL)=29.937 | | E(DIHE)=14.724 E(IMPR)=5.382 E(VDW )=55.544 E(ELEC)=62.454 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 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)=-1403.838 E(kin)=7174.317 temperature=500.802 | | Etotal =-8578.155 grad(E)=34.658 E(BOND)=2210.291 E(ANGL)=2003.452 | | E(DIHE)=1551.121 E(IMPR)=230.643 E(VDW )=400.346 E(ELEC)=-15024.362 | | E(HARM)=0.000 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=32.071 | | 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 1150 steps ----------------------- | E(kin)+E(total)=571.904 E(kin)=53.950 temperature=3.766 | | Etotal =562.097 grad(E)=0.687 E(BOND)=86.659 E(ANGL)=60.630 | | E(DIHE)=87.707 E(IMPR)=15.812 E(VDW )=102.236 E(ELEC)=356.704 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 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 581958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1925.989 E(kin)=7185.241 temperature=501.564 | | Etotal =-9111.229 grad(E)=34.416 E(BOND)=2189.963 E(ANGL)=1958.364 | | E(DIHE)=1511.689 E(IMPR)=220.684 E(VDW )=257.019 E(ELEC)=-15287.251 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=25.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.804 E(kin)=7169.950 temperature=500.497 | | Etotal =-9070.754 grad(E)=34.285 E(BOND)=2163.552 E(ANGL)=1944.752 | | E(DIHE)=1524.193 E(IMPR)=230.566 E(VDW )=195.271 E(ELEC)=-15180.404 | | E(HARM)=0.000 E(CDIH)=19.243 E(NCS )=0.000 E(NOE )=32.073 | | E(COUP)=0.000 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)=13.689 E(kin)=34.868 temperature=2.434 | | Etotal =36.667 grad(E)=0.240 E(BOND)=50.481 E(ANGL)=36.273 | | E(DIHE)=8.084 E(IMPR)=5.457 E(VDW )=41.967 E(ELEC)=57.547 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=5.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1424.545 E(kin)=7174.135 temperature=500.789 | | Etotal =-8598.680 grad(E)=34.643 E(BOND)=2208.344 E(ANGL)=2001.006 | | E(DIHE)=1549.999 E(IMPR)=230.640 E(VDW )=391.801 E(ELEC)=-15030.864 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=32.071 | | 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 1200 steps ----------------------- | E(kin)+E(total)=568.609 E(kin)=53.299 temperature=3.721 | | Etotal =559.047 grad(E)=0.678 E(BOND)=85.967 E(ANGL)=60.953 | | E(DIHE)=86.045 E(IMPR)=15.519 E(VDW )=108.487 E(ELEC)=350.779 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1948.297 E(kin)=7120.015 temperature=497.011 | | Etotal =-9068.312 grad(E)=34.300 E(BOND)=2229.795 E(ANGL)=1881.995 | | E(DIHE)=1536.055 E(IMPR)=215.276 E(VDW )=291.996 E(ELEC)=-15268.690 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=31.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1950.066 E(kin)=7162.874 temperature=500.003 | | Etotal =-9112.940 grad(E)=34.220 E(BOND)=2165.686 E(ANGL)=1927.804 | | E(DIHE)=1512.871 E(IMPR)=234.075 E(VDW )=257.396 E(ELEC)=-15252.580 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=29.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.020 E(kin)=38.978 temperature=2.721 | | Etotal =39.623 grad(E)=0.290 E(BOND)=51.675 E(ANGL)=36.684 | | E(DIHE)=12.940 E(IMPR)=11.446 E(VDW )=33.791 E(ELEC)=42.586 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=5.652 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1445.566 E(kin)=7173.685 temperature=500.758 | | Etotal =-8619.251 grad(E)=34.626 E(BOND)=2206.637 E(ANGL)=1998.078 | | E(DIHE)=1548.513 E(IMPR)=230.777 E(VDW )=386.425 E(ELEC)=-15039.733 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=31.974 | | 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 1250 steps ----------------------- | E(kin)+E(total)=566.562 E(kin)=52.847 temperature=3.689 | | Etotal =557.002 grad(E)=0.672 E(BOND)=85.272 E(ANGL)=61.857 | | E(DIHE)=84.659 E(IMPR)=15.391 E(VDW )=109.718 E(ELEC)=346.532 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=6.531 | | E(COUP)=0.000 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 583654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1894.209 E(kin)=7226.999 temperature=504.479 | | Etotal =-9121.208 grad(E)=34.208 E(BOND)=2257.574 E(ANGL)=1972.133 | | E(DIHE)=1503.376 E(IMPR)=236.159 E(VDW )=203.766 E(ELEC)=-15339.671 | | E(HARM)=0.000 E(CDIH)=18.029 E(NCS )=0.000 E(NOE )=27.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.100 E(kin)=7159.734 temperature=499.784 | | Etotal =-9047.834 grad(E)=34.307 E(BOND)=2175.533 E(ANGL)=1973.018 | | E(DIHE)=1529.333 E(IMPR)=228.088 E(VDW )=256.774 E(ELEC)=-15257.588 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 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)=23.932 E(kin)=45.099 temperature=3.148 | | Etotal =44.718 grad(E)=0.245 E(BOND)=44.217 E(ANGL)=41.479 | | E(DIHE)=11.668 E(IMPR)=7.071 E(VDW )=29.162 E(ELEC)=32.666 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=4.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1462.586 E(kin)=7173.148 temperature=500.720 | | Etotal =-8635.735 grad(E)=34.614 E(BOND)=2205.441 E(ANGL)=1997.114 | | E(DIHE)=1547.776 E(IMPR)=230.674 E(VDW )=381.438 E(ELEC)=-15048.112 | | E(HARM)=0.000 E(CDIH)=18.001 E(NCS )=0.000 E(NOE )=31.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=562.060 E(kin)=52.638 temperature=3.674 | | Etotal =552.438 grad(E)=0.664 E(BOND)=84.277 E(ANGL)=61.388 | | E(DIHE)=83.129 E(IMPR)=15.165 E(VDW )=110.586 E(ELEC)=342.436 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1884.975 E(kin)=7109.695 temperature=496.291 | | Etotal =-8994.670 grad(E)=34.630 E(BOND)=2291.232 E(ANGL)=1988.526 | | E(DIHE)=1521.560 E(IMPR)=238.147 E(VDW )=230.249 E(ELEC)=-15298.473 | | E(HARM)=0.000 E(CDIH)=12.504 E(NCS )=0.000 E(NOE )=21.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.157 E(kin)=7159.331 temperature=499.756 | | Etotal =-9057.488 grad(E)=34.272 E(BOND)=2183.480 E(ANGL)=1978.978 | | E(DIHE)=1513.560 E(IMPR)=239.647 E(VDW )=259.764 E(ELEC)=-15278.878 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=30.846 | | E(COUP)=0.000 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)=35.004 E(kin)=44.335 temperature=3.095 | | Etotal =53.635 grad(E)=0.246 E(BOND)=54.236 E(ANGL)=28.042 | | E(DIHE)=7.305 E(IMPR)=4.844 E(VDW )=41.742 E(ELEC)=48.702 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=4.250 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1478.719 E(kin)=7172.637 temperature=500.685 | | Etotal =-8651.355 grad(E)=34.601 E(BOND)=2204.628 E(ANGL)=1996.443 | | E(DIHE)=1546.508 E(IMPR)=231.006 E(VDW )=376.932 E(ELEC)=-15056.659 | | E(HARM)=0.000 E(CDIH)=17.895 E(NCS )=0.000 E(NOE )=31.892 | | E(COUP)=0.000 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)=557.694 E(kin)=52.419 temperature=3.659 | | Etotal =548.028 grad(E)=0.656 E(BOND)=83.461 E(ANGL)=60.579 | | E(DIHE)=81.842 E(IMPR)=15.007 E(VDW )=111.216 E(ELEC)=338.978 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=6.404 | | 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 583932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1807.644 E(kin)=7118.035 temperature=496.873 | | Etotal =-8925.679 grad(E)=34.914 E(BOND)=2291.535 E(ANGL)=1981.641 | | E(DIHE)=1542.854 E(IMPR)=260.791 E(VDW )=177.290 E(ELEC)=-15223.477 | | E(HARM)=0.000 E(CDIH)=11.766 E(NCS )=0.000 E(NOE )=31.921 | | E(COUP)=0.000 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)=-1886.189 E(kin)=7153.794 temperature=499.369 | | Etotal =-9039.983 grad(E)=34.277 E(BOND)=2174.167 E(ANGL)=1976.367 | | E(DIHE)=1530.194 E(IMPR)=246.539 E(VDW )=205.930 E(ELEC)=-15216.485 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=28.115 | | E(COUP)=0.000 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)=36.637 E(kin)=44.900 temperature=3.134 | | Etotal =61.409 grad(E)=0.247 E(BOND)=50.953 E(ANGL)=48.900 | | E(DIHE)=6.223 E(IMPR)=11.615 E(VDW )=26.445 E(ELEC)=49.011 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 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)=-1493.271 E(kin)=7171.964 temperature=500.638 | | Etotal =-8665.235 grad(E)=34.589 E(BOND)=2203.540 E(ANGL)=1995.726 | | E(DIHE)=1545.926 E(IMPR)=231.561 E(VDW )=370.825 E(ELEC)=-15062.367 | | E(HARM)=0.000 E(CDIH)=17.798 E(NCS )=0.000 E(NOE )=31.757 | | 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 1400 steps ----------------------- | E(kin)+E(total)=552.884 E(kin)=52.286 temperature=3.650 | | Etotal =543.088 grad(E)=0.649 E(BOND)=82.714 E(ANGL)=60.316 | | E(DIHE)=80.433 E(IMPR)=15.175 E(VDW )=113.839 E(ELEC)=334.317 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 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 583156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1885.744 E(kin)=7143.990 temperature=498.685 | | Etotal =-9029.734 grad(E)=34.528 E(BOND)=2189.849 E(ANGL)=2062.271 | | E(DIHE)=1477.159 E(IMPR)=242.835 E(VDW )=267.791 E(ELEC)=-15330.067 | | E(HARM)=0.000 E(CDIH)=17.720 E(NCS )=0.000 E(NOE )=42.708 | | E(COUP)=0.000 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)=-1868.260 E(kin)=7173.046 temperature=500.713 | | Etotal =-9041.306 grad(E)=34.308 E(BOND)=2167.473 E(ANGL)=1992.835 | | E(DIHE)=1500.986 E(IMPR)=244.306 E(VDW )=224.120 E(ELEC)=-15222.406 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=35.150 | | E(COUP)=0.000 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)=33.039 E(kin)=41.453 temperature=2.894 | | Etotal =48.407 grad(E)=0.340 E(BOND)=49.550 E(ANGL)=41.406 | | E(DIHE)=20.947 E(IMPR)=9.796 E(VDW )=29.424 E(ELEC)=50.621 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=7.964 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1506.202 E(kin)=7172.001 temperature=500.640 | | Etotal =-8678.203 grad(E)=34.580 E(BOND)=2202.296 E(ANGL)=1995.626 | | E(DIHE)=1544.376 E(IMPR)=232.000 E(VDW )=365.766 E(ELEC)=-15067.885 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 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)=547.594 E(kin)=51.951 temperature=3.626 | | Etotal =538.111 grad(E)=0.643 E(BOND)=82.059 E(ANGL)=59.766 | | E(DIHE)=79.554 E(IMPR)=15.201 E(VDW )=115.147 E(ELEC)=329.932 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=6.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1896.562 E(kin)=7118.155 temperature=496.881 | | Etotal =-9014.717 grad(E)=34.534 E(BOND)=2221.941 E(ANGL)=2042.315 | | E(DIHE)=1483.540 E(IMPR)=238.451 E(VDW )=226.625 E(ELEC)=-15269.580 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=28.420 | | E(COUP)=0.000 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)=-1918.872 E(kin)=7164.001 temperature=500.082 | | Etotal =-9082.872 grad(E)=34.204 E(BOND)=2178.468 E(ANGL)=1992.655 | | E(DIHE)=1476.555 E(IMPR)=240.513 E(VDW )=262.600 E(ELEC)=-15288.816 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=38.956 | | 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)=27.427 E(kin)=47.224 temperature=3.296 | | Etotal =52.815 grad(E)=0.355 E(BOND)=54.967 E(ANGL)=34.873 | | E(DIHE)=8.976 E(IMPR)=2.607 E(VDW )=15.346 E(ELEC)=37.684 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=7.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1519.957 E(kin)=7171.734 temperature=500.622 | | Etotal =-8691.692 grad(E)=34.567 E(BOND)=2201.502 E(ANGL)=1995.527 | | E(DIHE)=1542.115 E(IMPR)=232.284 E(VDW )=362.327 E(ELEC)=-15075.250 | | E(HARM)=0.000 E(CDIH)=17.692 E(NCS )=0.000 E(NOE )=32.110 | | E(COUP)=0.000 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)=543.486 E(kin)=51.820 temperature=3.617 | | Etotal =534.117 grad(E)=0.639 E(BOND)=81.414 E(ANGL)=59.108 | | E(DIHE)=79.175 E(IMPR)=15.031 E(VDW )=114.750 E(ELEC)=326.874 | | E(HARM)=0.000 E(CDIH)=5.163 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 580925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1848.237 E(kin)=7225.098 temperature=504.347 | | Etotal =-9073.335 grad(E)=34.013 E(BOND)=2094.119 E(ANGL)=1966.379 | | E(DIHE)=1496.142 E(IMPR)=239.300 E(VDW )=241.264 E(ELEC)=-15153.331 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=28.365 | | 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)=-1885.576 E(kin)=7158.156 temperature=499.674 | | Etotal =-9043.732 grad(E)=34.264 E(BOND)=2174.468 E(ANGL)=1965.595 | | E(DIHE)=1484.936 E(IMPR)=250.331 E(VDW )=229.635 E(ELEC)=-15192.767 | | E(HARM)=0.000 E(CDIH)=16.441 E(NCS )=0.000 E(NOE )=27.629 | | E(COUP)=0.000 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)=21.978 E(kin)=50.289 temperature=3.510 | | Etotal =53.663 grad(E)=0.335 E(BOND)=50.032 E(ANGL)=39.475 | | E(DIHE)=9.628 E(IMPR)=11.388 E(VDW )=16.688 E(ELEC)=37.457 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 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)=-1531.752 E(kin)=7171.296 temperature=500.591 | | Etotal =-8703.048 grad(E)=34.557 E(BOND)=2200.630 E(ANGL)=1994.561 | | E(DIHE)=1540.271 E(IMPR)=232.866 E(VDW )=358.047 E(ELEC)=-15079.041 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 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)=538.551 E(kin)=51.827 temperature=3.618 | | Etotal =529.189 grad(E)=0.634 E(BOND)=80.734 E(ANGL)=58.815 | | E(DIHE)=78.559 E(IMPR)=15.264 E(VDW )=115.332 E(ELEC)=322.298 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=6.592 | | 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 579772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1811.266 E(kin)=7068.779 temperature=493.435 | | Etotal =-8880.046 grad(E)=34.924 E(BOND)=2231.704 E(ANGL)=1991.077 | | E(DIHE)=1517.086 E(IMPR)=245.622 E(VDW )=221.165 E(ELEC)=-15131.465 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=32.036 | | E(COUP)=0.000 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)=-1807.989 E(kin)=7155.956 temperature=499.520 | | Etotal =-8963.945 grad(E)=34.389 E(BOND)=2192.323 E(ANGL)=1971.448 | | E(DIHE)=1512.233 E(IMPR)=246.443 E(VDW )=246.782 E(ELEC)=-15176.993 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=28.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.410 E(kin)=51.397 temperature=3.588 | | Etotal =55.576 grad(E)=0.279 E(BOND)=42.370 E(ANGL)=34.705 | | E(DIHE)=6.952 E(IMPR)=4.441 E(VDW )=41.589 E(ELEC)=42.455 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=5.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1540.384 E(kin)=7170.817 temperature=500.558 | | Etotal =-8711.201 grad(E)=34.552 E(BOND)=2200.370 E(ANGL)=1993.839 | | E(DIHE)=1539.395 E(IMPR)=233.290 E(VDW )=354.570 E(ELEC)=-15082.102 | | E(HARM)=0.000 E(CDIH)=17.581 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 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)=532.278 E(kin)=51.882 temperature=3.622 | | Etotal =522.921 grad(E)=0.626 E(BOND)=79.828 E(ANGL)=58.352 | | E(DIHE)=77.485 E(IMPR)=15.228 E(VDW )=115.389 E(ELEC)=317.769 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=6.602 | | E(COUP)=0.000 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 577897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1716.350 E(kin)=7154.772 temperature=499.438 | | Etotal =-8871.123 grad(E)=34.277 E(BOND)=2143.811 E(ANGL)=2010.670 | | E(DIHE)=1504.563 E(IMPR)=242.463 E(VDW )=183.710 E(ELEC)=-15006.882 | | E(HARM)=0.000 E(CDIH)=22.204 E(NCS )=0.000 E(NOE )=28.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.380 E(kin)=7151.728 temperature=499.225 | | Etotal =-8923.108 grad(E)=34.448 E(BOND)=2188.443 E(ANGL)=1968.405 | | E(DIHE)=1506.180 E(IMPR)=243.563 E(VDW )=235.146 E(ELEC)=-15109.607 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=28.896 | | E(COUP)=0.000 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)=34.646 E(kin)=46.070 temperature=3.216 | | Etotal =58.504 grad(E)=0.297 E(BOND)=43.826 E(ANGL)=32.897 | | E(DIHE)=12.575 E(IMPR)=5.228 E(VDW )=43.148 E(ELEC)=53.117 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=4.591 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1547.384 E(kin)=7170.238 temperature=500.517 | | Etotal =-8717.622 grad(E)=34.549 E(BOND)=2200.009 E(ANGL)=1993.068 | | E(DIHE)=1538.388 E(IMPR)=233.602 E(VDW )=350.951 E(ELEC)=-15082.935 | | E(HARM)=0.000 E(CDIH)=17.529 E(NCS )=0.000 E(NOE )=31.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=525.680 E(kin)=51.819 temperature=3.617 | | Etotal =516.317 grad(E)=0.619 E(BOND)=79.005 E(ANGL)=57.910 | | E(DIHE)=76.546 E(IMPR)=15.126 E(VDW )=115.701 E(ELEC)=313.089 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 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 576199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1669.384 E(kin)=7161.923 temperature=499.937 | | Etotal =-8831.307 grad(E)=34.688 E(BOND)=2235.515 E(ANGL)=1968.289 | | E(DIHE)=1486.580 E(IMPR)=233.516 E(VDW )=239.713 E(ELEC)=-15039.679 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=26.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.652 E(kin)=7159.608 temperature=499.775 | | Etotal =-8840.261 grad(E)=34.476 E(BOND)=2201.429 E(ANGL)=2016.308 | | E(DIHE)=1493.750 E(IMPR)=247.600 E(VDW )=223.170 E(ELEC)=-15074.477 | | E(HARM)=0.000 E(CDIH)=18.274 E(NCS )=0.000 E(NOE )=33.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.552 E(kin)=45.109 temperature=3.149 | | Etotal =45.465 grad(E)=0.284 E(BOND)=52.619 E(ANGL)=32.215 | | E(DIHE)=10.066 E(IMPR)=8.860 E(VDW )=21.877 E(ELEC)=34.237 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=6.809 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1551.304 E(kin)=7169.926 temperature=500.495 | | Etotal =-8721.229 grad(E)=34.547 E(BOND)=2200.051 E(ANGL)=1993.752 | | E(DIHE)=1537.075 E(IMPR)=234.013 E(VDW )=347.192 E(ELEC)=-15082.686 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=31.822 | | 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 1700 steps ----------------------- | E(kin)+E(total)=518.392 E(kin)=51.665 temperature=3.606 | | Etotal =509.149 grad(E)=0.612 E(BOND)=78.356 E(ANGL)=57.453 | | E(DIHE)=75.808 E(IMPR)=15.165 E(VDW )=116.074 E(ELEC)=308.510 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=6.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1771.424 E(kin)=7219.092 temperature=503.927 | | Etotal =-8990.516 grad(E)=34.068 E(BOND)=2092.344 E(ANGL)=1976.873 | | E(DIHE)=1480.695 E(IMPR)=246.074 E(VDW )=225.968 E(ELEC)=-15059.471 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=33.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.172 E(kin)=7175.193 temperature=500.863 | | Etotal =-8940.365 grad(E)=34.320 E(BOND)=2188.401 E(ANGL)=2003.431 | | E(DIHE)=1473.116 E(IMPR)=232.443 E(VDW )=238.868 E(ELEC)=-15122.831 | | E(HARM)=0.000 E(CDIH)=17.346 E(NCS )=0.000 E(NOE )=28.861 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.169 E(kin)=51.512 temperature=3.596 | | Etotal =49.213 grad(E)=0.249 E(BOND)=55.917 E(ANGL)=34.025 | | E(DIHE)=7.013 E(IMPR)=7.239 E(VDW )=14.580 E(ELEC)=43.141 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=4.055 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1557.414 E(kin)=7170.076 temperature=500.506 | | Etotal =-8727.490 grad(E)=34.540 E(BOND)=2199.718 E(ANGL)=1994.028 | | E(DIHE)=1535.248 E(IMPR)=233.969 E(VDW )=344.097 E(ELEC)=-15083.833 | | E(HARM)=0.000 E(CDIH)=17.545 E(NCS )=0.000 E(NOE )=31.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=512.204 E(kin)=51.668 temperature=3.607 | | Etotal =503.218 grad(E)=0.606 E(BOND)=77.829 E(ANGL)=56.941 | | E(DIHE)=75.482 E(IMPR)=14.999 E(VDW )=115.845 E(ELEC)=304.231 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=6.544 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1601.740 E(kin)=7109.386 temperature=496.269 | | Etotal =-8711.125 grad(E)=34.599 E(BOND)=2174.517 E(ANGL)=2020.134 | | E(DIHE)=1474.692 E(IMPR)=243.693 E(VDW )=250.675 E(ELEC)=-14929.291 | | E(HARM)=0.000 E(CDIH)=24.180 E(NCS )=0.000 E(NOE )=30.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.820 E(kin)=7140.029 temperature=498.408 | | Etotal =-8834.849 grad(E)=34.412 E(BOND)=2185.359 E(ANGL)=1991.766 | | E(DIHE)=1480.912 E(IMPR)=238.006 E(VDW )=234.221 E(ELEC)=-15011.397 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=31.633 | | 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)=48.557 E(kin)=48.387 temperature=3.378 | | Etotal =67.180 grad(E)=0.194 E(BOND)=56.368 E(ANGL)=29.792 | | E(DIHE)=12.601 E(IMPR)=5.560 E(VDW )=25.823 E(ELEC)=45.928 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=4.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1561.231 E(kin)=7169.242 temperature=500.448 | | Etotal =-8730.473 grad(E)=34.537 E(BOND)=2199.319 E(ANGL)=1993.966 | | E(DIHE)=1533.739 E(IMPR)=234.081 E(VDW )=341.045 E(ELEC)=-15081.821 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=31.735 | | E(COUP)=0.000 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)=505.609 E(kin)=51.816 temperature=3.617 | | Etotal =496.619 grad(E)=0.599 E(BOND)=77.349 E(ANGL)=56.365 | | E(DIHE)=74.989 E(IMPR)=14.833 E(VDW )=115.723 E(ELEC)=300.310 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=6.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1676.462 E(kin)=7190.796 temperature=501.952 | | Etotal =-8867.258 grad(E)=34.465 E(BOND)=2123.396 E(ANGL)=1925.544 | | E(DIHE)=1482.441 E(IMPR)=254.240 E(VDW )=116.514 E(ELEC)=-14807.421 | | E(HARM)=0.000 E(CDIH)=17.666 E(NCS )=0.000 E(NOE )=20.361 | | E(COUP)=0.000 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)=-1646.300 E(kin)=7174.413 temperature=500.809 | | Etotal =-8820.713 grad(E)=34.372 E(BOND)=2170.771 E(ANGL)=2006.521 | | E(DIHE)=1473.546 E(IMPR)=251.853 E(VDW )=168.219 E(ELEC)=-14934.825 | | E(HARM)=0.000 E(CDIH)=17.764 E(NCS )=0.000 E(NOE )=25.437 | | 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)=23.644 E(kin)=39.314 temperature=2.744 | | Etotal =41.286 grad(E)=0.250 E(BOND)=55.490 E(ANGL)=34.467 | | E(DIHE)=6.627 E(IMPR)=9.484 E(VDW )=55.627 E(ELEC)=71.181 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=4.494 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1563.530 E(kin)=7169.381 temperature=500.457 | | Etotal =-8732.912 grad(E)=34.532 E(BOND)=2198.547 E(ANGL)=1994.305 | | E(DIHE)=1532.112 E(IMPR)=234.561 E(VDW )=336.374 E(ELEC)=-15077.848 | | E(HARM)=0.000 E(CDIH)=17.473 E(NCS )=0.000 E(NOE )=31.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=498.936 E(kin)=51.525 temperature=3.597 | | Etotal =490.128 grad(E)=0.593 E(BOND)=76.980 E(ANGL)=55.923 | | E(DIHE)=74.618 E(IMPR)=14.994 E(VDW )=117.894 E(ELEC)=297.412 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 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 570679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1636.381 E(kin)=7235.154 temperature=505.049 | | Etotal =-8871.536 grad(E)=34.266 E(BOND)=2093.963 E(ANGL)=2060.818 | | E(DIHE)=1471.753 E(IMPR)=243.783 E(VDW )=89.961 E(ELEC)=-14893.406 | | E(HARM)=0.000 E(CDIH)=20.923 E(NCS )=0.000 E(NOE )=40.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1606.742 E(kin)=7159.050 temperature=499.736 | | Etotal =-8765.792 grad(E)=34.358 E(BOND)=2178.913 E(ANGL)=2007.784 | | E(DIHE)=1483.311 E(IMPR)=239.765 E(VDW )=131.875 E(ELEC)=-14852.732 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=28.784 | | E(COUP)=0.000 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)=41.807 E(kin)=50.225 temperature=3.506 | | Etotal =58.094 grad(E)=0.305 E(BOND)=51.133 E(ANGL)=33.630 | | E(DIHE)=8.680 E(IMPR)=7.224 E(VDW )=26.360 E(ELEC)=47.001 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 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)=-1564.667 E(kin)=7169.110 temperature=500.438 | | Etotal =-8733.777 grad(E)=34.528 E(BOND)=2198.031 E(ANGL)=1994.660 | | E(DIHE)=1530.828 E(IMPR)=234.698 E(VDW )=330.993 E(ELEC)=-15071.924 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=31.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=492.422 E(kin)=51.518 temperature=3.596 | | Etotal =483.756 grad(E)=0.587 E(BOND)=76.476 E(ANGL)=55.493 | | E(DIHE)=74.057 E(IMPR)=14.865 E(VDW )=120.926 E(ELEC)=295.775 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=6.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1605.791 E(kin)=7136.415 temperature=498.156 | | Etotal =-8742.206 grad(E)=34.403 E(BOND)=2124.341 E(ANGL)=2088.830 | | E(DIHE)=1519.257 E(IMPR)=247.001 E(VDW )=174.829 E(ELEC)=-14946.912 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=37.567 | | 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)=-1672.856 E(kin)=7156.179 temperature=499.536 | | Etotal =-8829.035 grad(E)=34.313 E(BOND)=2174.176 E(ANGL)=2015.717 | | E(DIHE)=1492.584 E(IMPR)=246.337 E(VDW )=138.945 E(ELEC)=-14936.970 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=23.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.257 E(kin)=37.115 temperature=2.591 | | Etotal =54.118 grad(E)=0.179 E(BOND)=36.626 E(ANGL)=29.684 | | E(DIHE)=9.116 E(IMPR)=11.765 E(VDW )=37.749 E(ELEC)=29.476 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=6.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1567.441 E(kin)=7168.778 temperature=500.415 | | Etotal =-8736.219 grad(E)=34.522 E(BOND)=2197.419 E(ANGL)=1995.200 | | E(DIHE)=1529.847 E(IMPR)=234.996 E(VDW )=326.069 E(ELEC)=-15068.464 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=31.292 | | 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 1950 steps ----------------------- | E(kin)+E(total)=486.402 E(kin)=51.240 temperature=3.577 | | Etotal =477.830 grad(E)=0.582 E(BOND)=75.811 E(ANGL)=55.084 | | E(DIHE)=73.365 E(IMPR)=14.907 E(VDW )=123.313 E(ELEC)=292.774 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 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 568113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1791.829 E(kin)=7180.902 temperature=501.262 | | Etotal =-8972.731 grad(E)=34.405 E(BOND)=2171.730 E(ANGL)=1932.173 | | E(DIHE)=1470.774 E(IMPR)=231.524 E(VDW )=223.650 E(ELEC)=-15051.767 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=40.773 | | 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)=-1705.899 E(kin)=7187.805 temperature=501.743 | | Etotal =-8893.704 grad(E)=34.290 E(BOND)=2171.526 E(ANGL)=1998.429 | | E(DIHE)=1495.017 E(IMPR)=236.107 E(VDW )=181.345 E(ELEC)=-15023.726 | | E(HARM)=0.000 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=31.568 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.729 E(kin)=31.551 temperature=2.202 | | Etotal =76.959 grad(E)=0.172 E(BOND)=38.256 E(ANGL)=42.580 | | E(DIHE)=12.880 E(IMPR)=11.570 E(VDW )=31.739 E(ELEC)=45.229 | | E(HARM)=0.000 E(CDIH)=4.735 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1570.903 E(kin)=7169.254 temperature=500.448 | | Etotal =-8740.156 grad(E)=34.516 E(BOND)=2196.772 E(ANGL)=1995.280 | | E(DIHE)=1528.976 E(IMPR)=235.024 E(VDW )=322.450 E(ELEC)=-15067.345 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=31.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=480.915 E(kin)=50.927 temperature=3.555 | | Etotal =472.616 grad(E)=0.576 E(BOND)=75.210 E(ANGL)=54.808 | | E(DIHE)=72.674 E(IMPR)=14.834 E(VDW )=123.942 E(ELEC)=289.264 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=6.604 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.01181 -0.01584 0.00080 ang. mom. [amu A/ps] : 72284.57908-149684.87567 35128.06304 kin. ener. [Kcal/mol] : 0.11232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 567266 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)=-583.157 E(kin)=7303.316 temperature=509.807 | | Etotal =-7886.473 grad(E)=33.898 E(BOND)=2127.663 E(ANGL)=1989.374 | | E(DIHE)=2451.291 E(IMPR)=324.133 E(VDW )=223.650 E(ELEC)=-15051.767 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=40.773 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-641.338 E(kin)=7137.290 temperature=498.217 | | Etotal =-7778.628 grad(E)=35.307 E(BOND)=2227.998 E(ANGL)=2013.406 | | E(DIHE)=2329.152 E(IMPR)=298.094 E(VDW )=127.812 E(ELEC)=-14837.714 | | E(HARM)=0.000 E(CDIH)=25.873 E(NCS )=0.000 E(NOE )=36.751 | | 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)=-638.658 E(kin)=7168.663 temperature=500.407 | | Etotal =-7807.321 grad(E)=35.349 E(BOND)=2223.042 E(ANGL)=2045.232 | | E(DIHE)=2370.576 E(IMPR)=302.093 E(VDW )=178.296 E(ELEC)=-14977.630 | | E(HARM)=0.000 E(CDIH)=17.408 E(NCS )=0.000 E(NOE )=33.662 | | E(COUP)=0.000 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)=51.514 E(kin)=75.718 temperature=5.286 | | Etotal =89.037 grad(E)=0.609 E(BOND)=42.599 E(ANGL)=61.758 | | E(DIHE)=33.367 E(IMPR)=12.325 E(VDW )=27.870 E(ELEC)=71.328 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=6.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-688.018 E(kin)=7199.687 temperature=502.573 | | Etotal =-7887.705 grad(E)=35.374 E(BOND)=2190.905 E(ANGL)=2010.276 | | E(DIHE)=2300.194 E(IMPR)=283.758 E(VDW )=193.555 E(ELEC)=-14916.040 | | E(HARM)=0.000 E(CDIH)=21.640 E(NCS )=0.000 E(NOE )=28.006 | | E(COUP)=0.000 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)=-646.594 E(kin)=7172.342 temperature=500.664 | | Etotal =-7818.937 grad(E)=35.367 E(BOND)=2226.605 E(ANGL)=2027.003 | | E(DIHE)=2327.667 E(IMPR)=295.238 E(VDW )=162.165 E(ELEC)=-14905.913 | | E(HARM)=0.000 E(CDIH)=17.464 E(NCS )=0.000 E(NOE )=30.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.141 E(kin)=61.142 temperature=4.268 | | Etotal =67.737 grad(E)=0.500 E(BOND)=43.858 E(ANGL)=47.144 | | E(DIHE)=7.842 E(IMPR)=10.238 E(VDW )=26.763 E(ELEC)=54.481 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=4.211 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-642.626 E(kin)=7170.503 temperature=500.536 | | Etotal =-7813.129 grad(E)=35.358 E(BOND)=2224.823 E(ANGL)=2036.118 | | E(DIHE)=2349.122 E(IMPR)=298.666 E(VDW )=170.231 E(ELEC)=-14941.771 | | E(HARM)=0.000 E(CDIH)=17.436 E(NCS )=0.000 E(NOE )=32.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=40.129 E(kin)=68.842 temperature=4.805 | | Etotal =79.320 grad(E)=0.557 E(BOND)=43.270 E(ANGL)=55.690 | | E(DIHE)=32.368 E(IMPR)=11.837 E(VDW )=28.487 E(ELEC)=72.895 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=5.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-863.129 E(kin)=7160.946 temperature=499.868 | | Etotal =-8024.075 grad(E)=35.387 E(BOND)=2214.349 E(ANGL)=2049.962 | | E(DIHE)=2309.080 E(IMPR)=270.631 E(VDW )=210.272 E(ELEC)=-15135.938 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=39.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-761.506 E(kin)=7183.829 temperature=501.466 | | Etotal =-7945.334 grad(E)=35.223 E(BOND)=2219.125 E(ANGL)=2027.791 | | E(DIHE)=2304.135 E(IMPR)=293.681 E(VDW )=209.099 E(ELEC)=-15054.012 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=36.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.743 E(kin)=46.671 temperature=3.258 | | Etotal =78.853 grad(E)=0.345 E(BOND)=45.534 E(ANGL)=41.900 | | E(DIHE)=10.598 E(IMPR)=10.455 E(VDW )=11.447 E(ELEC)=62.971 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=5.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-682.253 E(kin)=7174.945 temperature=500.846 | | Etotal =-7857.197 grad(E)=35.313 E(BOND)=2222.924 E(ANGL)=2033.342 | | E(DIHE)=2334.126 E(IMPR)=297.004 E(VDW )=183.187 E(ELEC)=-14979.185 | | E(HARM)=0.000 E(CDIH)=17.574 E(NCS )=0.000 E(NOE )=33.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.976 E(kin)=62.650 temperature=4.373 | | Etotal =100.753 grad(E)=0.501 E(BOND)=44.119 E(ANGL)=51.655 | | E(DIHE)=34.433 E(IMPR)=11.635 E(VDW )=30.339 E(ELEC)=87.543 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.043 | | 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 568859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-829.970 E(kin)=7185.720 temperature=501.598 | | Etotal =-8015.690 grad(E)=35.180 E(BOND)=2192.798 E(ANGL)=2052.876 | | E(DIHE)=2320.768 E(IMPR)=301.276 E(VDW )=345.200 E(ELEC)=-15282.021 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=40.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-864.475 E(kin)=7159.734 temperature=499.784 | | Etotal =-8024.209 grad(E)=35.010 E(BOND)=2203.456 E(ANGL)=2030.279 | | E(DIHE)=2312.576 E(IMPR)=291.674 E(VDW )=297.119 E(ELEC)=-15211.584 | | E(HARM)=0.000 E(CDIH)=18.460 E(NCS )=0.000 E(NOE )=33.813 | | E(COUP)=0.000 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)=29.839 E(kin)=52.100 temperature=3.637 | | Etotal =60.694 grad(E)=0.429 E(BOND)=41.923 E(ANGL)=34.379 | | E(DIHE)=10.385 E(IMPR)=7.243 E(VDW )=38.205 E(ELEC)=43.387 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 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)=-727.808 E(kin)=7171.142 temperature=500.580 | | Etotal =-7898.950 grad(E)=35.237 E(BOND)=2218.057 E(ANGL)=2032.576 | | E(DIHE)=2328.739 E(IMPR)=295.672 E(VDW )=211.670 E(ELEC)=-15037.285 | | E(HARM)=0.000 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=33.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.189 E(kin)=60.545 temperature=4.226 | | Etotal =117.321 grad(E)=0.501 E(BOND)=44.388 E(ANGL)=47.942 | | E(DIHE)=31.674 E(IMPR)=10.953 E(VDW )=59.068 E(ELEC)=127.849 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=6.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.02228 0.06487 -0.04369 ang. mom. [amu A/ps] : 206664.38501 34168.71544-296364.96902 kin. ener. [Kcal/mol] : 1.89895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-1170.878 E(kin)=6709.747 temperature=468.373 | | Etotal =-7880.624 grad(E)=34.702 E(BOND)=2151.952 E(ANGL)=2108.277 | | E(DIHE)=2320.768 E(IMPR)=421.786 E(VDW )=345.200 E(ELEC)=-15282.021 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=40.452 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1415.797 E(kin)=6710.636 temperature=468.435 | | Etotal =-8126.432 grad(E)=35.272 E(BOND)=2227.874 E(ANGL)=2015.741 | | E(DIHE)=2305.318 E(IMPR)=340.013 E(VDW )=205.062 E(ELEC)=-15264.901 | | E(HARM)=0.000 E(CDIH)=8.868 E(NCS )=0.000 E(NOE )=35.593 | | E(COUP)=0.000 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)=-1260.549 E(kin)=6836.032 temperature=477.188 | | Etotal =-8096.581 grad(E)=34.880 E(BOND)=2191.614 E(ANGL)=1986.396 | | E(DIHE)=2306.207 E(IMPR)=354.836 E(VDW )=293.769 E(ELEC)=-15274.346 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=29.962 | | 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)=124.049 E(kin)=64.801 temperature=4.523 | | Etotal =140.918 grad(E)=0.412 E(BOND)=41.700 E(ANGL)=51.659 | | E(DIHE)=8.481 E(IMPR)=18.122 E(VDW )=62.284 E(ELEC)=40.361 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.720 | | E(COUP)=0.000 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 568756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1412.644 E(kin)=6819.635 temperature=476.043 | | Etotal =-8232.279 grad(E)=35.416 E(BOND)=2171.180 E(ANGL)=1994.468 | | E(DIHE)=2291.071 E(IMPR)=316.987 E(VDW )=144.920 E(ELEC)=-15186.458 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=22.485 | | 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)=-1366.539 E(kin)=6808.872 temperature=475.292 | | Etotal =-8175.411 grad(E)=34.764 E(BOND)=2179.843 E(ANGL)=1938.904 | | E(DIHE)=2294.823 E(IMPR)=333.527 E(VDW )=232.847 E(ELEC)=-15197.070 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=26.898 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.215 E(kin)=54.822 temperature=3.827 | | Etotal =63.626 grad(E)=0.481 E(BOND)=39.501 E(ANGL)=45.482 | | E(DIHE)=6.494 E(IMPR)=10.438 E(VDW )=41.133 E(ELEC)=31.804 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 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)=-1313.544 E(kin)=6822.452 temperature=476.240 | | Etotal =-8135.996 grad(E)=34.822 E(BOND)=2185.728 E(ANGL)=1962.650 | | E(DIHE)=2300.515 E(IMPR)=344.181 E(VDW )=263.308 E(ELEC)=-15235.708 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=28.430 | | 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)=103.903 E(kin)=61.536 temperature=4.296 | | Etotal =116.218 grad(E)=0.452 E(BOND)=41.040 E(ANGL)=54.153 | | E(DIHE)=9.458 E(IMPR)=18.226 E(VDW )=60.938 E(ELEC)=53.039 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=5.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1399.543 E(kin)=6771.406 temperature=472.677 | | Etotal =-8170.950 grad(E)=34.875 E(BOND)=2177.640 E(ANGL)=2020.389 | | E(DIHE)=2301.372 E(IMPR)=316.735 E(VDW )=310.051 E(ELEC)=-15357.798 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=39.347 | | 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)=-1431.779 E(kin)=6800.058 temperature=474.677 | | Etotal =-8231.837 grad(E)=34.721 E(BOND)=2178.860 E(ANGL)=1947.201 | | E(DIHE)=2296.259 E(IMPR)=324.504 E(VDW )=235.813 E(ELEC)=-15255.771 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=27.775 | | E(COUP)=0.000 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)=18.249 E(kin)=44.367 temperature=3.097 | | Etotal =48.952 grad(E)=0.357 E(BOND)=37.755 E(ANGL)=45.395 | | E(DIHE)=9.149 E(IMPR)=13.486 E(VDW )=49.610 E(ELEC)=57.817 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 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)=-1352.955 E(kin)=6814.988 temperature=475.719 | | Etotal =-8167.943 grad(E)=34.788 E(BOND)=2183.439 E(ANGL)=1957.500 | | E(DIHE)=2299.096 E(IMPR)=337.622 E(VDW )=254.143 E(ELEC)=-15242.396 | | E(HARM)=0.000 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=28.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.053 E(kin)=57.376 temperature=4.005 | | Etotal =108.832 grad(E)=0.425 E(BOND)=40.106 E(ANGL)=51.913 | | E(DIHE)=9.569 E(IMPR)=19.187 E(VDW )=58.856 E(ELEC)=55.490 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=5.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1429.182 E(kin)=6758.734 temperature=471.792 | | Etotal =-8187.916 grad(E)=35.112 E(BOND)=2147.019 E(ANGL)=1907.352 | | E(DIHE)=2315.436 E(IMPR)=316.580 E(VDW )=360.281 E(ELEC)=-15282.625 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=42.824 | | E(COUP)=0.000 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)=-1459.695 E(kin)=6808.694 temperature=475.280 | | Etotal =-8268.389 grad(E)=34.655 E(BOND)=2183.950 E(ANGL)=1939.558 | | E(DIHE)=2314.115 E(IMPR)=319.765 E(VDW )=321.444 E(ELEC)=-15396.648 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=35.053 | | E(COUP)=0.000 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)=31.872 E(kin)=43.281 temperature=3.021 | | Etotal =48.032 grad(E)=0.274 E(BOND)=47.249 E(ANGL)=30.762 | | E(DIHE)=7.867 E(IMPR)=4.411 E(VDW )=19.707 E(ELEC)=42.366 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=3.670 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1379.640 E(kin)=6813.414 temperature=475.609 | | Etotal =-8193.054 grad(E)=34.755 E(BOND)=2183.567 E(ANGL)=1953.015 | | E(DIHE)=2302.851 E(IMPR)=333.158 E(VDW )=270.969 E(ELEC)=-15280.959 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=29.922 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.001 E(kin)=54.266 temperature=3.788 | | Etotal =106.545 grad(E)=0.397 E(BOND)=42.006 E(ANGL)=48.147 | | E(DIHE)=11.245 E(IMPR)=18.460 E(VDW )=59.535 E(ELEC)=84.967 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.01519 0.05922 -0.02564 ang. mom. [amu A/ps] : 61491.76580 23160.39658 144806.94920 kin. ener. [Kcal/mol] : 1.26196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-1560.867 E(kin)=6488.962 temperature=452.961 | | Etotal =-8049.829 grad(E)=34.700 E(BOND)=2106.035 E(ANGL)=1959.790 | | E(DIHE)=2315.436 E(IMPR)=443.212 E(VDW )=360.281 E(ELEC)=-15282.625 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=42.824 | | E(COUP)=0.000 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 570035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2093.348 E(kin)=6470.182 temperature=451.650 | | Etotal =-8563.530 grad(E)=33.820 E(BOND)=2047.407 E(ANGL)=1833.129 | | E(DIHE)=2325.862 E(IMPR)=351.774 E(VDW )=301.694 E(ELEC)=-15460.056 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=27.636 | | E(COUP)=0.000 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)=-1936.307 E(kin)=6511.136 temperature=454.509 | | Etotal =-8447.443 grad(E)=33.818 E(BOND)=2098.242 E(ANGL)=1856.449 | | E(DIHE)=2316.241 E(IMPR)=382.604 E(VDW )=299.289 E(ELEC)=-15448.575 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=32.521 | | E(COUP)=0.000 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)=178.094 E(kin)=55.396 temperature=3.867 | | Etotal =141.656 grad(E)=0.305 E(BOND)=47.264 E(ANGL)=35.024 | | E(DIHE)=7.516 E(IMPR)=24.062 E(VDW )=39.309 E(ELEC)=54.265 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=4.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2146.211 E(kin)=6532.485 temperature=455.999 | | Etotal =-8678.695 grad(E)=33.251 E(BOND)=2020.243 E(ANGL)=1767.956 | | E(DIHE)=2280.819 E(IMPR)=350.268 E(VDW )=302.335 E(ELEC)=-15438.961 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=27.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.021 E(kin)=6453.620 temperature=450.494 | | Etotal =-8548.642 grad(E)=33.644 E(BOND)=2079.886 E(ANGL)=1807.269 | | E(DIHE)=2296.022 E(IMPR)=352.635 E(VDW )=320.089 E(ELEC)=-15444.273 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=24.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.765 E(kin)=47.506 temperature=3.316 | | Etotal =53.173 grad(E)=0.152 E(BOND)=40.197 E(ANGL)=35.583 | | E(DIHE)=12.036 E(IMPR)=6.376 E(VDW )=16.061 E(ELEC)=49.157 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=5.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2015.664 E(kin)=6482.378 temperature=452.501 | | Etotal =-8498.042 grad(E)=33.731 E(BOND)=2089.064 E(ANGL)=1831.859 | | E(DIHE)=2306.132 E(IMPR)=367.620 E(VDW )=309.689 E(ELEC)=-15446.424 | | E(HARM)=0.000 E(CDIH)=15.356 E(NCS )=0.000 E(NOE )=28.663 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.961 E(kin)=59.075 temperature=4.124 | | Etotal =118.352 grad(E)=0.256 E(BOND)=44.823 E(ANGL)=43.024 | | E(DIHE)=14.244 E(IMPR)=23.116 E(VDW )=31.777 E(ELEC)=51.819 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=6.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2227.239 E(kin)=6435.474 temperature=449.227 | | Etotal =-8662.713 grad(E)=33.544 E(BOND)=2060.043 E(ANGL)=1827.139 | | E(DIHE)=2277.828 E(IMPR)=347.484 E(VDW )=327.424 E(ELEC)=-15546.078 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=29.804 | | E(COUP)=0.000 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)=-2204.565 E(kin)=6454.605 temperature=450.563 | | Etotal =-8659.171 grad(E)=33.498 E(BOND)=2063.234 E(ANGL)=1800.758 | | E(DIHE)=2276.743 E(IMPR)=350.937 E(VDW )=326.571 E(ELEC)=-15520.293 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=29.097 | | 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)=26.343 E(kin)=35.586 temperature=2.484 | | Etotal =39.704 grad(E)=0.230 E(BOND)=33.937 E(ANGL)=29.185 | | E(DIHE)=5.466 E(IMPR)=10.157 E(VDW )=30.556 E(ELEC)=53.296 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=5.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2078.631 E(kin)=6473.121 temperature=451.855 | | Etotal =-8551.752 grad(E)=33.653 E(BOND)=2080.454 E(ANGL)=1821.492 | | E(DIHE)=2296.335 E(IMPR)=362.059 E(VDW )=315.316 E(ELEC)=-15471.047 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=28.808 | | E(COUP)=0.000 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)=152.162 E(kin)=54.038 temperature=3.772 | | Etotal =125.032 grad(E)=0.271 E(BOND)=43.262 E(ANGL)=41.628 | | E(DIHE)=18.361 E(IMPR)=21.271 E(VDW )=32.369 E(ELEC)=62.845 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=5.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2197.569 E(kin)=6402.403 temperature=446.919 | | Etotal =-8599.973 grad(E)=34.058 E(BOND)=2040.696 E(ANGL)=1859.783 | | E(DIHE)=2316.380 E(IMPR)=373.574 E(VDW )=262.614 E(ELEC)=-15500.298 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=29.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.686 E(kin)=6444.001 temperature=449.822 | | Etotal =-8685.687 grad(E)=33.449 E(BOND)=2058.181 E(ANGL)=1813.251 | | E(DIHE)=2284.836 E(IMPR)=362.638 E(VDW )=287.062 E(ELEC)=-15536.798 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=33.084 | | 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)=23.297 E(kin)=48.093 temperature=3.357 | | Etotal =53.928 grad(E)=0.377 E(BOND)=36.459 E(ANGL)=41.236 | | E(DIHE)=9.841 E(IMPR)=13.889 E(VDW )=17.278 E(ELEC)=37.469 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=2.970 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2119.395 E(kin)=6465.841 temperature=451.347 | | Etotal =-8585.236 grad(E)=33.602 E(BOND)=2074.886 E(ANGL)=1819.432 | | E(DIHE)=2293.460 E(IMPR)=362.203 E(VDW )=308.253 E(ELEC)=-15487.485 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=29.877 | | E(COUP)=0.000 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)=149.952 E(kin)=54.104 temperature=3.777 | | Etotal =125.759 grad(E)=0.314 E(BOND)=42.767 E(ANGL)=41.684 | | E(DIHE)=17.374 E(IMPR)=19.689 E(VDW )=31.782 E(ELEC)=64.216 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=5.625 | | 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.09141 0.02950 -0.02670 ang. mom. [amu A/ps] : 83925.98173 130809.38918 142829.79095 kin. ener. [Kcal/mol] : 2.85429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-2358.741 E(kin)=6080.839 temperature=424.472 | | Etotal =-8439.580 grad(E)=33.745 E(BOND)=2000.841 E(ANGL)=1910.602 | | E(DIHE)=2316.380 E(IMPR)=523.004 E(VDW )=262.614 E(ELEC)=-15500.298 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=29.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2822.444 E(kin)=6052.938 temperature=422.524 | | Etotal =-8875.381 grad(E)=33.094 E(BOND)=2003.280 E(ANGL)=1777.651 | | E(DIHE)=2291.453 E(IMPR)=373.112 E(VDW )=370.734 E(ELEC)=-15732.220 | | E(HARM)=0.000 E(CDIH)=15.326 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2681.926 E(kin)=6144.816 temperature=428.938 | | Etotal =-8826.742 grad(E)=33.007 E(BOND)=1998.642 E(ANGL)=1772.505 | | E(DIHE)=2295.512 E(IMPR)=399.612 E(VDW )=257.040 E(ELEC)=-15594.971 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=32.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.638 E(kin)=56.576 temperature=3.949 | | Etotal =136.783 grad(E)=0.286 E(BOND)=31.567 E(ANGL)=49.165 | | E(DIHE)=8.514 E(IMPR)=34.803 E(VDW )=50.556 E(ELEC)=86.565 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=6.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2938.142 E(kin)=6081.477 temperature=424.516 | | Etotal =-9019.619 grad(E)=32.973 E(BOND)=1956.947 E(ANGL)=1768.335 | | E(DIHE)=2293.716 E(IMPR)=366.806 E(VDW )=352.560 E(ELEC)=-15802.533 | | E(HARM)=0.000 E(CDIH)=18.709 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)=-2874.821 E(kin)=6103.324 temperature=426.041 | | Etotal =-8978.145 grad(E)=32.776 E(BOND)=1992.632 E(ANGL)=1736.168 | | E(DIHE)=2296.519 E(IMPR)=372.419 E(VDW )=377.681 E(ELEC)=-15797.219 | | E(HARM)=0.000 E(CDIH)=13.194 E(NCS )=0.000 E(NOE )=30.463 | | E(COUP)=0.000 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)=40.568 E(kin)=41.875 temperature=2.923 | | Etotal =56.844 grad(E)=0.204 E(BOND)=36.443 E(ANGL)=28.194 | | E(DIHE)=9.345 E(IMPR)=13.629 E(VDW )=16.787 E(ELEC)=46.309 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=4.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2778.373 E(kin)=6124.070 temperature=427.490 | | Etotal =-8902.443 grad(E)=32.891 E(BOND)=1995.637 E(ANGL)=1754.336 | | E(DIHE)=2296.016 E(IMPR)=386.015 E(VDW )=317.361 E(ELEC)=-15696.095 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=31.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.412 E(kin)=53.922 temperature=3.764 | | Etotal =129.233 grad(E)=0.274 E(BOND)=34.224 E(ANGL)=44.002 | | E(DIHE)=8.954 E(IMPR)=29.721 E(VDW )=71.115 E(ELEC)=122.659 | | E(HARM)=0.000 E(CDIH)=3.196 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 | ------------------------------------------------------------------------------- NBONDS: found 573782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3018.575 E(kin)=6095.485 temperature=425.494 | | Etotal =-9114.059 grad(E)=32.598 E(BOND)=1863.531 E(ANGL)=1793.603 | | E(DIHE)=2278.025 E(IMPR)=355.184 E(VDW )=348.856 E(ELEC)=-15792.789 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=30.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2981.722 E(kin)=6098.480 temperature=425.703 | | Etotal =-9080.202 grad(E)=32.584 E(BOND)=1968.579 E(ANGL)=1734.629 | | E(DIHE)=2291.463 E(IMPR)=364.775 E(VDW )=327.650 E(ELEC)=-15808.247 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=28.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.553 E(kin)=37.290 temperature=2.603 | | Etotal =46.262 grad(E)=0.259 E(BOND)=40.565 E(ANGL)=33.916 | | E(DIHE)=7.133 E(IMPR)=13.924 E(VDW )=13.792 E(ELEC)=26.560 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=5.631 | | E(COUP)=0.000 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)=-2846.156 E(kin)=6115.540 temperature=426.894 | | Etotal =-8961.696 grad(E)=32.789 E(BOND)=1986.618 E(ANGL)=1747.767 | | E(DIHE)=2294.498 E(IMPR)=378.935 E(VDW )=320.790 E(ELEC)=-15733.479 | | E(HARM)=0.000 E(CDIH)=12.483 E(NCS )=0.000 E(NOE )=30.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.297 E(kin)=50.472 temperature=3.523 | | Etotal =137.365 grad(E)=0.306 E(BOND)=38.628 E(ANGL)=41.959 | | E(DIHE)=8.661 E(IMPR)=27.455 E(VDW )=58.809 E(ELEC)=114.282 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 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 575581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3053.159 E(kin)=6050.823 temperature=422.377 | | Etotal =-9103.981 grad(E)=32.822 E(BOND)=1964.430 E(ANGL)=1735.041 | | E(DIHE)=2269.548 E(IMPR)=369.305 E(VDW )=393.624 E(ELEC)=-15880.962 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=31.289 | | E(COUP)=0.000 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)=-3030.950 E(kin)=6092.023 temperature=425.253 | | Etotal =-9122.973 grad(E)=32.540 E(BOND)=1963.905 E(ANGL)=1717.816 | | E(DIHE)=2280.929 E(IMPR)=365.148 E(VDW )=351.779 E(ELEC)=-15848.594 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=32.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.005 E(kin)=36.810 temperature=2.570 | | Etotal =40.986 grad(E)=0.282 E(BOND)=25.807 E(ANGL)=33.333 | | E(DIHE)=12.873 E(IMPR)=7.793 E(VDW )=21.262 E(ELEC)=32.694 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 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)=-2892.355 E(kin)=6109.661 temperature=426.484 | | Etotal =-9002.015 grad(E)=32.727 E(BOND)=1980.939 E(ANGL)=1740.279 | | E(DIHE)=2291.106 E(IMPR)=375.488 E(VDW )=328.537 E(ELEC)=-15762.258 | | E(HARM)=0.000 E(CDIH)=12.764 E(NCS )=0.000 E(NOE )=31.128 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.765 E(kin)=48.508 temperature=3.386 | | Etotal =139.459 grad(E)=0.319 E(BOND)=37.179 E(ANGL)=42.028 | | E(DIHE)=11.498 E(IMPR)=24.822 E(VDW )=53.730 E(ELEC)=112.014 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=5.281 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.05111 0.00538 0.01333 ang. mom. [amu A/ps] : 190726.19365 -41566.82865 141190.24256 kin. ener. [Kcal/mol] : 0.80939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-3155.781 E(kin)=5790.333 temperature=404.193 | | Etotal =-8946.114 grad(E)=32.602 E(BOND)=1927.720 E(ANGL)=1781.896 | | E(DIHE)=2269.548 E(IMPR)=517.026 E(VDW )=393.624 E(ELEC)=-15880.962 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=31.289 | | E(COUP)=0.000 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 577458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3692.805 E(kin)=5778.855 temperature=403.392 | | Etotal =-9471.661 grad(E)=31.508 E(BOND)=1863.932 E(ANGL)=1617.783 | | E(DIHE)=2269.655 E(IMPR)=372.720 E(VDW )=393.158 E(ELEC)=-16028.343 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=29.742 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3485.638 E(kin)=5796.130 temperature=404.598 | | Etotal =-9281.769 grad(E)=31.711 E(BOND)=1915.458 E(ANGL)=1662.763 | | E(DIHE)=2277.691 E(IMPR)=405.273 E(VDW )=422.009 E(ELEC)=-16009.676 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=32.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.188 E(kin)=44.431 temperature=3.101 | | Etotal =131.418 grad(E)=0.360 E(BOND)=33.184 E(ANGL)=49.563 | | E(DIHE)=4.736 E(IMPR)=31.192 E(VDW )=28.118 E(ELEC)=41.991 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.969 | | E(COUP)=0.000 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 577349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3800.220 E(kin)=5715.359 temperature=398.960 | | Etotal =-9515.579 grad(E)=31.606 E(BOND)=1904.844 E(ANGL)=1612.075 | | E(DIHE)=2276.810 E(IMPR)=362.176 E(VDW )=432.012 E(ELEC)=-16146.770 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=31.109 | | E(COUP)=0.000 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)=-3707.693 E(kin)=5741.799 temperature=400.805 | | Etotal =-9449.491 grad(E)=31.479 E(BOND)=1892.228 E(ANGL)=1607.683 | | E(DIHE)=2280.217 E(IMPR)=375.975 E(VDW )=391.225 E(ELEC)=-16040.336 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=30.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.367 E(kin)=43.602 temperature=3.044 | | Etotal =64.386 grad(E)=0.254 E(BOND)=31.582 E(ANGL)=33.406 | | E(DIHE)=6.729 E(IMPR)=20.935 E(VDW )=22.077 E(ELEC)=50.059 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=4.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3596.665 E(kin)=5768.965 temperature=402.701 | | Etotal =-9365.630 grad(E)=31.595 E(BOND)=1903.843 E(ANGL)=1635.223 | | E(DIHE)=2278.954 E(IMPR)=390.624 E(VDW )=406.617 E(ELEC)=-16025.006 | | E(HARM)=0.000 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=31.367 | | E(COUP)=0.000 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)=156.623 E(kin)=51.726 temperature=3.611 | | Etotal =133.195 grad(E)=0.332 E(BOND)=34.412 E(ANGL)=50.445 | | E(DIHE)=5.954 E(IMPR)=30.334 E(VDW )=29.596 E(ELEC)=48.678 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 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 578680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3865.734 E(kin)=5725.397 temperature=399.660 | | Etotal =-9591.131 grad(E)=31.614 E(BOND)=1932.000 E(ANGL)=1654.310 | | E(DIHE)=2282.195 E(IMPR)=341.687 E(VDW )=434.369 E(ELEC)=-16276.158 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=27.557 | | E(COUP)=0.000 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)=-3839.361 E(kin)=5739.032 temperature=400.612 | | Etotal =-9578.393 grad(E)=31.315 E(BOND)=1888.465 E(ANGL)=1599.895 | | E(DIHE)=2281.180 E(IMPR)=349.745 E(VDW )=432.411 E(ELEC)=-16173.277 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=31.607 | | 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)=37.081 E(kin)=40.692 temperature=2.840 | | Etotal =52.934 grad(E)=0.311 E(BOND)=29.190 E(ANGL)=32.186 | | E(DIHE)=6.528 E(IMPR)=8.452 E(VDW )=26.432 E(ELEC)=52.020 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=3.686 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3677.564 E(kin)=5758.987 temperature=402.005 | | Etotal =-9436.551 grad(E)=31.502 E(BOND)=1898.717 E(ANGL)=1623.447 | | E(DIHE)=2279.696 E(IMPR)=376.998 E(VDW )=415.215 E(ELEC)=-16074.430 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=31.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.920 E(kin)=50.347 temperature=3.514 | | Etotal =151.066 grad(E)=0.351 E(BOND)=33.557 E(ANGL)=48.157 | | E(DIHE)=6.240 E(IMPR)=31.759 E(VDW )=31.059 E(ELEC)=85.832 | | E(HARM)=0.000 E(CDIH)=3.445 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 581094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3972.549 E(kin)=5753.272 temperature=401.606 | | Etotal =-9725.820 grad(E)=31.212 E(BOND)=1897.450 E(ANGL)=1616.391 | | E(DIHE)=2266.968 E(IMPR)=368.256 E(VDW )=405.049 E(ELEC)=-16326.021 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=35.856 | | E(COUP)=0.000 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)=-3957.246 E(kin)=5743.731 temperature=400.940 | | Etotal =-9700.977 grad(E)=31.175 E(BOND)=1876.495 E(ANGL)=1603.712 | | E(DIHE)=2269.683 E(IMPR)=351.834 E(VDW )=384.306 E(ELEC)=-16230.219 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=30.882 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.809 E(kin)=38.167 temperature=2.664 | | Etotal =40.399 grad(E)=0.316 E(BOND)=26.734 E(ANGL)=28.092 | | E(DIHE)=8.731 E(IMPR)=13.520 E(VDW )=18.736 E(ELEC)=38.810 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=3.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3747.484 E(kin)=5755.173 temperature=401.739 | | Etotal =-9502.657 grad(E)=31.420 E(BOND)=1893.162 E(ANGL)=1618.513 | | E(DIHE)=2277.193 E(IMPR)=370.707 E(VDW )=407.488 E(ELEC)=-16113.377 | | E(HARM)=0.000 E(CDIH)=12.352 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.335 E(kin)=48.051 temperature=3.354 | | Etotal =175.025 grad(E)=0.371 E(BOND)=33.404 E(ANGL)=44.829 | | E(DIHE)=8.189 E(IMPR)=30.346 E(VDW )=31.471 E(ELEC)=102.238 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=4.262 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.02207 0.01620 0.03394 ang. mom. [amu A/ps] :-187335.55955 -93665.83008 162801.55842 kin. ener. [Kcal/mol] : 0.54607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-4247.215 E(kin)=5321.377 temperature=371.458 | | Etotal =-9568.592 grad(E)=31.063 E(BOND)=1861.422 E(ANGL)=1662.344 | | E(DIHE)=2266.968 E(IMPR)=515.559 E(VDW )=405.049 E(ELEC)=-16326.021 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=35.856 | | E(COUP)=0.000 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 582634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4596.348 E(kin)=5339.373 temperature=372.714 | | Etotal =-9935.722 grad(E)=30.701 E(BOND)=1867.626 E(ANGL)=1549.454 | | E(DIHE)=2275.217 E(IMPR)=361.810 E(VDW )=299.114 E(ELEC)=-16329.690 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=27.643 | | E(COUP)=0.000 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)=-4439.158 E(kin)=5415.454 temperature=378.025 | | Etotal =-9854.612 grad(E)=30.683 E(BOND)=1823.289 E(ANGL)=1557.180 | | E(DIHE)=2274.675 E(IMPR)=385.236 E(VDW )=347.576 E(ELEC)=-16285.171 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=30.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.735 E(kin)=40.380 temperature=2.819 | | Etotal =116.573 grad(E)=0.286 E(BOND)=39.317 E(ANGL)=28.287 | | E(DIHE)=3.890 E(IMPR)=39.273 E(VDW )=36.862 E(ELEC)=28.868 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4688.215 E(kin)=5435.773 temperature=379.443 | | Etotal =-10123.988 grad(E)=30.543 E(BOND)=1822.937 E(ANGL)=1454.750 | | E(DIHE)=2272.744 E(IMPR)=354.666 E(VDW )=439.117 E(ELEC)=-16510.734 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=30.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.649 E(kin)=5386.384 temperature=375.996 | | Etotal =-10030.033 grad(E)=30.392 E(BOND)=1802.844 E(ANGL)=1510.607 | | E(DIHE)=2282.608 E(IMPR)=363.175 E(VDW )=368.967 E(ELEC)=-16401.924 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=29.279 | | E(COUP)=0.000 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)=27.625 E(kin)=41.056 temperature=2.866 | | Etotal =47.841 grad(E)=0.244 E(BOND)=25.486 E(ANGL)=33.321 | | E(DIHE)=10.493 E(IMPR)=15.936 E(VDW )=59.479 E(ELEC)=63.388 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 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)=-4541.404 E(kin)=5400.919 temperature=377.010 | | Etotal =-9942.322 grad(E)=30.538 E(BOND)=1813.066 E(ANGL)=1533.894 | | E(DIHE)=2278.641 E(IMPR)=374.206 E(VDW )=358.272 E(ELEC)=-16343.547 | | E(HARM)=0.000 E(CDIH)=13.204 E(NCS )=0.000 E(NOE )=29.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.076 E(kin)=43.236 temperature=3.018 | | Etotal =125.029 grad(E)=0.303 E(BOND)=34.673 E(ANGL)=38.697 | | E(DIHE)=8.852 E(IMPR)=31.935 E(VDW )=50.623 E(ELEC)=76.378 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 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 582588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4766.277 E(kin)=5399.582 temperature=376.917 | | Etotal =-10165.859 grad(E)=30.202 E(BOND)=1754.452 E(ANGL)=1489.783 | | E(DIHE)=2275.165 E(IMPR)=366.463 E(VDW )=378.979 E(ELEC)=-16469.992 | | E(HARM)=0.000 E(CDIH)=15.688 E(NCS )=0.000 E(NOE )=23.603 | | E(COUP)=0.000 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)=-4749.904 E(kin)=5379.910 temperature=375.544 | | Etotal =-10129.813 grad(E)=30.268 E(BOND)=1798.814 E(ANGL)=1495.628 | | E(DIHE)=2263.491 E(IMPR)=360.461 E(VDW )=445.670 E(ELEC)=-16542.149 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=33.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.365 E(kin)=26.414 temperature=1.844 | | Etotal =25.389 grad(E)=0.178 E(BOND)=22.494 E(ANGL)=23.621 | | E(DIHE)=10.257 E(IMPR)=12.621 E(VDW )=24.410 E(ELEC)=38.511 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 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)=-4610.904 E(kin)=5393.916 temperature=376.521 | | Etotal =-10004.819 grad(E)=30.448 E(BOND)=1808.315 E(ANGL)=1521.138 | | E(DIHE)=2273.591 E(IMPR)=369.624 E(VDW )=387.405 E(ELEC)=-16409.748 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=31.273 | | E(COUP)=0.000 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)=147.963 E(kin)=39.710 temperature=2.772 | | Etotal =135.824 grad(E)=0.296 E(BOND)=31.863 E(ANGL)=38.855 | | E(DIHE)=11.761 E(IMPR)=27.838 E(VDW )=60.037 E(ELEC)=114.667 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 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 583770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4818.180 E(kin)=5391.865 temperature=376.378 | | Etotal =-10210.045 grad(E)=30.118 E(BOND)=1791.027 E(ANGL)=1480.471 | | E(DIHE)=2257.250 E(IMPR)=355.924 E(VDW )=518.097 E(ELEC)=-16653.506 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=25.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4814.013 E(kin)=5378.382 temperature=375.437 | | Etotal =-10192.395 grad(E)=30.186 E(BOND)=1789.225 E(ANGL)=1497.708 | | E(DIHE)=2262.504 E(IMPR)=364.253 E(VDW )=450.881 E(ELEC)=-16597.201 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=28.324 | | E(COUP)=0.000 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)=21.428 E(kin)=33.587 temperature=2.345 | | Etotal =33.847 grad(E)=0.142 E(BOND)=28.175 E(ANGL)=27.330 | | E(DIHE)=7.548 E(IMPR)=8.608 E(VDW )=48.239 E(ELEC)=68.376 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=5.949 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4661.681 E(kin)=5390.032 temperature=376.250 | | Etotal =-10051.713 grad(E)=30.382 E(BOND)=1803.543 E(ANGL)=1515.281 | | E(DIHE)=2270.820 E(IMPR)=368.281 E(VDW )=403.274 E(ELEC)=-16456.611 | | E(HARM)=0.000 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=30.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.787 E(kin)=38.858 temperature=2.712 | | Etotal =143.943 grad(E)=0.289 E(BOND)=32.066 E(ANGL)=37.709 | | E(DIHE)=11.875 E(IMPR)=24.600 E(VDW )=63.566 E(ELEC)=132.735 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=5.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.03113 0.02190 -0.05148 ang. mom. [amu A/ps] : 18743.40670-158113.70702-212841.91195 kin. ener. [Kcal/mol] : 1.17698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-5034.509 E(kin)=5021.793 temperature=350.545 | | Etotal =-10056.302 grad(E)=30.061 E(BOND)=1758.356 E(ANGL)=1524.515 | | E(DIHE)=2257.250 E(IMPR)=498.294 E(VDW )=518.097 E(ELEC)=-16653.506 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=25.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5374.277 E(kin)=4990.450 temperature=348.357 | | Etotal =-10364.727 grad(E)=29.556 E(BOND)=1721.199 E(ANGL)=1443.169 | | E(DIHE)=2268.886 E(IMPR)=370.862 E(VDW )=440.721 E(ELEC)=-16657.670 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=37.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5280.056 E(kin)=5055.725 temperature=352.914 | | Etotal =-10335.781 grad(E)=29.326 E(BOND)=1739.458 E(ANGL)=1441.226 | | E(DIHE)=2266.125 E(IMPR)=379.464 E(VDW )=450.369 E(ELEC)=-16651.701 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=28.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.699 E(kin)=57.393 temperature=4.006 | | Etotal =99.629 grad(E)=0.424 E(BOND)=43.054 E(ANGL)=28.921 | | E(DIHE)=8.681 E(IMPR)=31.112 E(VDW )=40.434 E(ELEC)=29.705 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=5.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5455.294 E(kin)=5063.139 temperature=353.431 | | Etotal =-10518.433 grad(E)=28.993 E(BOND)=1710.466 E(ANGL)=1365.889 | | E(DIHE)=2284.475 E(IMPR)=366.005 E(VDW )=600.068 E(ELEC)=-16895.662 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=37.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5395.684 E(kin)=5024.559 temperature=350.738 | | Etotal =-10420.243 grad(E)=29.170 E(BOND)=1731.576 E(ANGL)=1422.727 | | E(DIHE)=2274.923 E(IMPR)=353.272 E(VDW )=533.860 E(ELEC)=-16782.234 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=33.037 | | E(COUP)=0.000 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)=18.305 E(kin)=33.741 temperature=2.355 | | Etotal =43.947 grad(E)=0.273 E(BOND)=33.701 E(ANGL)=36.512 | | E(DIHE)=6.881 E(IMPR)=14.127 E(VDW )=55.513 E(ELEC)=79.236 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=4.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5337.870 E(kin)=5040.142 temperature=351.826 | | Etotal =-10378.012 grad(E)=29.248 E(BOND)=1735.517 E(ANGL)=1431.976 | | E(DIHE)=2270.524 E(IMPR)=366.368 E(VDW )=492.115 E(ELEC)=-16716.967 | | E(HARM)=0.000 E(CDIH)=11.484 E(NCS )=0.000 E(NOE )=30.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.010 E(kin)=49.589 temperature=3.462 | | Etotal =87.818 grad(E)=0.365 E(BOND)=38.862 E(ANGL)=34.210 | | E(DIHE)=8.983 E(IMPR)=27.482 E(VDW )=64.039 E(ELEC)=88.544 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=5.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5567.233 E(kin)=5000.342 temperature=349.048 | | Etotal =-10567.575 grad(E)=29.054 E(BOND)=1757.604 E(ANGL)=1375.891 | | E(DIHE)=2291.622 E(IMPR)=328.993 E(VDW )=577.095 E(ELEC)=-16938.190 | | E(HARM)=0.000 E(CDIH)=10.729 E(NCS )=0.000 E(NOE )=28.680 | | E(COUP)=0.000 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)=-5506.859 E(kin)=5026.454 temperature=350.871 | | Etotal =-10533.313 grad(E)=29.041 E(BOND)=1725.956 E(ANGL)=1401.298 | | E(DIHE)=2284.590 E(IMPR)=326.713 E(VDW )=558.588 E(ELEC)=-16872.409 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=30.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.542 E(kin)=28.196 temperature=1.968 | | Etotal =40.365 grad(E)=0.127 E(BOND)=31.340 E(ANGL)=22.097 | | E(DIHE)=6.514 E(IMPR)=18.387 E(VDW )=24.012 E(ELEC)=38.231 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=4.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5394.200 E(kin)=5035.579 temperature=351.508 | | Etotal =-10429.779 grad(E)=29.179 E(BOND)=1732.330 E(ANGL)=1421.750 | | E(DIHE)=2275.213 E(IMPR)=353.150 E(VDW )=514.272 E(ELEC)=-16768.781 | | E(HARM)=0.000 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=30.911 | | 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)=115.843 E(kin)=44.114 temperature=3.079 | | Etotal =105.091 grad(E)=0.322 E(BOND)=36.804 E(ANGL)=33.943 | | E(DIHE)=10.579 E(IMPR)=31.075 E(VDW )=62.515 E(ELEC)=105.277 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 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 587928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5612.800 E(kin)=4961.907 temperature=346.365 | | Etotal =-10574.707 grad(E)=29.237 E(BOND)=1707.062 E(ANGL)=1446.829 | | E(DIHE)=2272.112 E(IMPR)=338.413 E(VDW )=451.592 E(ELEC)=-16834.039 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=30.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5592.457 E(kin)=5018.699 temperature=350.329 | | Etotal =-10611.157 grad(E)=28.954 E(BOND)=1705.356 E(ANGL)=1410.786 | | E(DIHE)=2275.580 E(IMPR)=351.060 E(VDW )=522.170 E(ELEC)=-16920.437 | | E(HARM)=0.000 E(CDIH)=12.547 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 50 steps ----------------------- | E(kin)+E(total)=22.717 E(kin)=24.353 temperature=1.700 | | Etotal =31.308 grad(E)=0.170 E(BOND)=31.436 E(ANGL)=26.195 | | E(DIHE)=6.754 E(IMPR)=20.356 E(VDW )=48.676 E(ELEC)=34.433 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=4.162 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5443.764 E(kin)=5031.359 temperature=351.213 | | Etotal =-10475.123 grad(E)=29.123 E(BOND)=1725.587 E(ANGL)=1419.009 | | E(DIHE)=2275.305 E(IMPR)=352.627 E(VDW )=516.247 E(ELEC)=-16806.695 | | E(HARM)=0.000 E(CDIH)=11.669 E(NCS )=0.000 E(NOE )=31.128 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.528 E(kin)=40.758 temperature=2.845 | | Etotal =121.229 grad(E)=0.308 E(BOND)=37.408 E(ANGL)=32.529 | | E(DIHE)=9.765 E(IMPR)=28.786 E(VDW )=59.457 E(ELEC)=113.672 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=5.106 | | 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.01343 -0.03696 -0.02836 ang. mom. [amu A/ps] : -30726.93982 186654.40906-107394.42776 kin. ener. [Kcal/mol] : 0.67494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-5783.385 E(kin)=4643.630 temperature=324.148 | | Etotal =-10427.015 grad(E)=29.300 E(BOND)=1674.538 E(ANGL)=1491.680 | | E(DIHE)=2272.112 E(IMPR)=473.778 E(VDW )=451.592 E(ELEC)=-16834.039 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=30.993 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6187.996 E(kin)=4681.313 temperature=326.778 | | Etotal =-10869.309 grad(E)=28.303 E(BOND)=1616.352 E(ANGL)=1349.836 | | E(DIHE)=2264.188 E(IMPR)=326.020 E(VDW )=552.651 E(ELEC)=-17021.317 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=34.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6048.252 E(kin)=4705.859 temperature=328.492 | | Etotal =-10754.111 grad(E)=28.419 E(BOND)=1653.767 E(ANGL)=1374.062 | | E(DIHE)=2278.193 E(IMPR)=356.558 E(VDW )=457.494 E(ELEC)=-16915.077 | | E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=30.620 | | E(COUP)=0.000 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)=124.559 E(kin)=46.590 temperature=3.252 | | Etotal =103.650 grad(E)=0.286 E(BOND)=36.729 E(ANGL)=30.909 | | E(DIHE)=9.684 E(IMPR)=35.924 E(VDW )=54.016 E(ELEC)=70.092 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 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 590735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6364.030 E(kin)=4690.668 temperature=327.431 | | Etotal =-11054.698 grad(E)=27.728 E(BOND)=1587.870 E(ANGL)=1320.135 | | E(DIHE)=2289.942 E(IMPR)=305.599 E(VDW )=582.254 E(ELEC)=-17184.508 | | E(HARM)=0.000 E(CDIH)=9.163 E(NCS )=0.000 E(NOE )=34.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6248.305 E(kin)=4676.912 temperature=326.471 | | Etotal =-10925.217 grad(E)=28.155 E(BOND)=1640.448 E(ANGL)=1335.377 | | E(DIHE)=2281.580 E(IMPR)=323.297 E(VDW )=563.246 E(ELEC)=-17109.904 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=29.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.593 E(kin)=34.517 temperature=2.409 | | Etotal =69.649 grad(E)=0.259 E(BOND)=33.396 E(ANGL)=27.738 | | E(DIHE)=6.865 E(IMPR)=8.999 E(VDW )=12.793 E(ELEC)=51.926 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=7.103 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6148.278 E(kin)=4691.386 temperature=327.481 | | Etotal =-10839.664 grad(E)=28.287 E(BOND)=1647.107 E(ANGL)=1354.720 | | E(DIHE)=2279.886 E(IMPR)=339.927 E(VDW )=510.370 E(ELEC)=-17012.491 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 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)=137.995 E(kin)=43.480 temperature=3.035 | | Etotal =122.949 grad(E)=0.303 E(BOND)=35.728 E(ANGL)=35.164 | | E(DIHE)=8.563 E(IMPR)=31.021 E(VDW )=65.853 E(ELEC)=115.300 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 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 592845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6521.008 E(kin)=4688.838 temperature=327.303 | | Etotal =-11209.846 grad(E)=27.644 E(BOND)=1578.450 E(ANGL)=1316.726 | | E(DIHE)=2253.108 E(IMPR)=299.732 E(VDW )=619.514 E(ELEC)=-17323.638 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=40.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6448.372 E(kin)=4675.288 temperature=326.358 | | Etotal =-11123.660 grad(E)=27.888 E(BOND)=1620.440 E(ANGL)=1324.150 | | E(DIHE)=2271.627 E(IMPR)=308.713 E(VDW )=629.242 E(ELEC)=-17325.196 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=38.359 | | 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)=45.282 E(kin)=17.613 temperature=1.229 | | Etotal =46.026 grad(E)=0.136 E(BOND)=27.832 E(ANGL)=23.612 | | E(DIHE)=12.569 E(IMPR)=8.992 E(VDW )=25.792 E(ELEC)=45.662 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6248.310 E(kin)=4686.020 temperature=327.107 | | Etotal =-10934.329 grad(E)=28.154 E(BOND)=1638.218 E(ANGL)=1344.530 | | E(DIHE)=2277.133 E(IMPR)=329.522 E(VDW )=549.994 E(ELEC)=-17116.726 | | E(HARM)=0.000 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=32.988 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.732 E(kin)=37.701 temperature=2.632 | | Etotal =169.431 grad(E)=0.320 E(BOND)=35.598 E(ANGL)=34.898 | | E(DIHE)=10.803 E(IMPR)=29.749 E(VDW )=79.076 E(ELEC)=176.883 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=6.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6538.315 E(kin)=4677.967 temperature=326.545 | | Etotal =-11216.281 grad(E)=27.617 E(BOND)=1544.955 E(ANGL)=1278.153 | | E(DIHE)=2271.665 E(IMPR)=300.308 E(VDW )=580.742 E(ELEC)=-17237.146 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=34.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6540.950 E(kin)=4658.040 temperature=325.154 | | Etotal =-11198.990 grad(E)=27.720 E(BOND)=1608.994 E(ANGL)=1306.478 | | E(DIHE)=2261.631 E(IMPR)=312.446 E(VDW )=650.180 E(ELEC)=-17379.268 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=32.239 | | E(COUP)=0.000 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)=8.605 E(kin)=24.043 temperature=1.678 | | Etotal =22.807 grad(E)=0.115 E(BOND)=35.526 E(ANGL)=17.147 | | E(DIHE)=7.531 E(IMPR)=12.708 E(VDW )=27.695 E(ELEC)=44.516 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=4.194 | | E(COUP)=0.000 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)=-6321.470 E(kin)=4679.025 temperature=326.618 | | Etotal =-11000.494 grad(E)=28.045 E(BOND)=1630.912 E(ANGL)=1335.017 | | E(DIHE)=2273.258 E(IMPR)=325.253 E(VDW )=575.040 E(ELEC)=-17182.361 | | E(HARM)=0.000 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=32.800 | | E(COUP)=0.000 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)=202.778 E(kin)=36.842 temperature=2.572 | | Etotal =186.530 grad(E)=0.340 E(BOND)=37.764 E(ANGL)=35.473 | | E(DIHE)=12.115 E(IMPR)=27.547 E(VDW )=82.240 E(ELEC)=192.055 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=5.788 | | 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.00082 0.00782 0.00370 ang. mom. [amu A/ps] : 125006.17101-129797.42949 33710.64574 kin. ener. [Kcal/mol] : 0.02167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-6762.694 E(kin)=4323.821 temperature=301.824 | | Etotal =-11086.515 grad(E)=27.822 E(BOND)=1516.632 E(ANGL)=1319.118 | | E(DIHE)=2271.665 E(IMPR)=417.431 E(VDW )=580.742 E(ELEC)=-17237.146 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=34.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7150.042 E(kin)=4359.967 temperature=304.347 | | Etotal =-11510.009 grad(E)=27.138 E(BOND)=1518.586 E(ANGL)=1229.876 | | E(DIHE)=2281.359 E(IMPR)=312.470 E(VDW )=617.737 E(ELEC)=-17510.524 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=27.211 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6956.703 E(kin)=4346.600 temperature=303.414 | | Etotal =-11303.302 grad(E)=27.479 E(BOND)=1562.026 E(ANGL)=1287.783 | | E(DIHE)=2270.668 E(IMPR)=315.695 E(VDW )=585.375 E(ELEC)=-17363.547 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=30.204 | | E(COUP)=0.000 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)=112.587 E(kin)=31.651 temperature=2.209 | | Etotal =117.607 grad(E)=0.299 E(BOND)=32.633 E(ANGL)=29.329 | | E(DIHE)=5.402 E(IMPR)=28.119 E(VDW )=30.959 E(ELEC)=95.822 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=2.860 | | 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 596540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7253.510 E(kin)=4347.588 temperature=303.483 | | Etotal =-11601.098 grad(E)=26.637 E(BOND)=1499.641 E(ANGL)=1225.384 | | E(DIHE)=2271.269 E(IMPR)=291.227 E(VDW )=649.288 E(ELEC)=-17577.169 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=30.743 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7246.524 E(kin)=4309.003 temperature=300.789 | | Etotal =-11555.527 grad(E)=27.047 E(BOND)=1540.847 E(ANGL)=1222.223 | | E(DIHE)=2276.754 E(IMPR)=297.905 E(VDW )=633.714 E(ELEC)=-17568.152 | | E(HARM)=0.000 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=30.586 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.584 E(kin)=33.301 temperature=2.325 | | Etotal =35.308 grad(E)=0.226 E(BOND)=33.118 E(ANGL)=19.389 | | E(DIHE)=5.839 E(IMPR)=8.990 E(VDW )=13.843 E(ELEC)=20.954 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=3.775 | | E(COUP)=0.000 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)=-7101.613 E(kin)=4327.801 temperature=302.101 | | Etotal =-11429.415 grad(E)=27.263 E(BOND)=1551.437 E(ANGL)=1255.003 | | E(DIHE)=2273.711 E(IMPR)=306.800 E(VDW )=609.544 E(ELEC)=-17465.849 | | E(HARM)=0.000 E(CDIH)=9.545 E(NCS )=0.000 E(NOE )=30.395 | | E(COUP)=0.000 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)=167.036 E(kin)=37.533 temperature=2.620 | | Etotal =153.112 grad(E)=0.342 E(BOND)=34.539 E(ANGL)=41.141 | | E(DIHE)=6.395 E(IMPR)=22.691 E(VDW )=34.047 E(ELEC)=123.597 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=3.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7275.299 E(kin)=4310.795 temperature=300.914 | | Etotal =-11586.094 grad(E)=26.899 E(BOND)=1542.716 E(ANGL)=1218.220 | | E(DIHE)=2276.185 E(IMPR)=280.004 E(VDW )=585.230 E(ELEC)=-17538.871 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=40.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7257.355 E(kin)=4300.371 temperature=300.187 | | Etotal =-11557.726 grad(E)=27.011 E(BOND)=1541.170 E(ANGL)=1249.430 | | E(DIHE)=2271.850 E(IMPR)=291.119 E(VDW )=648.858 E(ELEC)=-17603.165 | | E(HARM)=0.000 E(CDIH)=11.360 E(NCS )=0.000 E(NOE )=31.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.217 E(kin)=26.900 temperature=1.878 | | Etotal =28.355 grad(E)=0.170 E(BOND)=32.388 E(ANGL)=20.053 | | E(DIHE)=9.236 E(IMPR)=14.773 E(VDW )=17.692 E(ELEC)=27.802 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.490 | | 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)=-7153.527 E(kin)=4318.658 temperature=301.463 | | Etotal =-11472.185 grad(E)=27.179 E(BOND)=1548.015 E(ANGL)=1253.146 | | E(DIHE)=2273.091 E(IMPR)=301.573 E(VDW )=622.649 E(ELEC)=-17511.621 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=30.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.025 E(kin)=36.709 temperature=2.562 | | Etotal =139.841 grad(E)=0.319 E(BOND)=34.182 E(ANGL)=35.627 | | E(DIHE)=7.515 E(IMPR)=21.694 E(VDW )=34.937 E(ELEC)=120.962 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 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 598579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7334.302 E(kin)=4342.592 temperature=303.134 | | Etotal =-11676.894 grad(E)=26.651 E(BOND)=1486.743 E(ANGL)=1239.041 | | E(DIHE)=2285.341 E(IMPR)=290.463 E(VDW )=636.471 E(ELEC)=-17650.033 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=18.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7288.746 E(kin)=4305.420 temperature=300.539 | | Etotal =-11594.166 grad(E)=26.903 E(BOND)=1526.255 E(ANGL)=1237.918 | | E(DIHE)=2289.710 E(IMPR)=309.526 E(VDW )=592.121 E(ELEC)=-17584.202 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=24.282 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.220 E(kin)=28.994 temperature=2.024 | | Etotal =35.423 grad(E)=0.184 E(BOND)=35.094 E(ANGL)=16.505 | | E(DIHE)=6.872 E(IMPR)=18.016 E(VDW )=46.896 E(ELEC)=78.253 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 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)=-7187.332 E(kin)=4315.349 temperature=301.232 | | Etotal =-11502.680 grad(E)=27.110 E(BOND)=1542.575 E(ANGL)=1249.339 | | E(DIHE)=2277.245 E(IMPR)=303.561 E(VDW )=615.017 E(ELEC)=-17529.766 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=29.181 | | E(COUP)=0.000 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)=146.665 E(kin)=35.408 temperature=2.472 | | Etotal =133.305 grad(E)=0.314 E(BOND)=35.679 E(ANGL)=32.612 | | E(DIHE)=10.293 E(IMPR)=21.118 E(VDW )=40.497 E(ELEC)=116.157 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.01253 0.04047 0.05055 ang. mom. [amu A/ps] :-196492.70008-174110.49388-101706.89971 kin. ener. [Kcal/mol] : 1.24919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-7630.331 E(kin)=3940.321 temperature=275.053 | | Etotal =-11570.652 grad(E)=27.006 E(BOND)=1461.642 E(ANGL)=1279.284 | | E(DIHE)=2285.341 E(IMPR)=381.562 E(VDW )=636.471 E(ELEC)=-17650.033 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=18.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8019.584 E(kin)=3966.611 temperature=276.889 | | Etotal =-11986.196 grad(E)=25.904 E(BOND)=1450.618 E(ANGL)=1134.827 | | E(DIHE)=2265.142 E(IMPR)=268.515 E(VDW )=572.771 E(ELEC)=-17723.502 | | E(HARM)=0.000 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=35.818 | | 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)=-7865.095 E(kin)=3987.642 temperature=278.357 | | Etotal =-11852.737 grad(E)=26.174 E(BOND)=1465.735 E(ANGL)=1178.947 | | E(DIHE)=2275.924 E(IMPR)=292.599 E(VDW )=548.487 E(ELEC)=-17655.525 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=29.961 | | E(COUP)=0.000 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)=108.542 E(kin)=36.448 temperature=2.544 | | Etotal =94.004 grad(E)=0.236 E(BOND)=26.969 E(ANGL)=30.333 | | E(DIHE)=7.168 E(IMPR)=19.611 E(VDW )=36.509 E(ELEC)=33.479 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 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 601097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8117.135 E(kin)=3941.354 temperature=275.125 | | Etotal =-12058.488 grad(E)=25.920 E(BOND)=1468.548 E(ANGL)=1123.530 | | E(DIHE)=2256.466 E(IMPR)=273.020 E(VDW )=700.042 E(ELEC)=-17910.254 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 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)=-8075.296 E(kin)=3951.140 temperature=275.809 | | Etotal =-12026.436 grad(E)=25.822 E(BOND)=1453.242 E(ANGL)=1142.750 | | E(DIHE)=2263.704 E(IMPR)=278.229 E(VDW )=625.928 E(ELEC)=-17829.566 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=27.820 | | 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)=19.916 E(kin)=24.505 temperature=1.711 | | Etotal =28.527 grad(E)=0.136 E(BOND)=25.101 E(ANGL)=14.680 | | E(DIHE)=7.836 E(IMPR)=11.157 E(VDW )=42.215 E(ELEC)=52.920 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=4.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7970.196 E(kin)=3969.391 temperature=277.083 | | Etotal =-11939.587 grad(E)=25.998 E(BOND)=1459.489 E(ANGL)=1160.849 | | E(DIHE)=2269.814 E(IMPR)=285.414 E(VDW )=587.208 E(ELEC)=-17742.545 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=28.891 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.901 E(kin)=36.022 temperature=2.514 | | Etotal =111.212 grad(E)=0.261 E(BOND)=26.790 E(ANGL)=29.922 | | E(DIHE)=9.681 E(IMPR)=17.497 E(VDW )=55.288 E(ELEC)=97.638 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 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 602397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8262.878 E(kin)=3983.936 temperature=278.098 | | Etotal =-12246.813 grad(E)=25.246 E(BOND)=1399.316 E(ANGL)=1110.150 | | E(DIHE)=2265.360 E(IMPR)=259.224 E(VDW )=725.941 E(ELEC)=-18050.503 | | E(HARM)=0.000 E(CDIH)=16.168 E(NCS )=0.000 E(NOE )=27.531 | | E(COUP)=0.000 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)=-8180.486 E(kin)=3957.653 temperature=276.263 | | Etotal =-12138.140 grad(E)=25.630 E(BOND)=1451.887 E(ANGL)=1137.510 | | E(DIHE)=2263.711 E(IMPR)=264.152 E(VDW )=713.226 E(ELEC)=-18007.560 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=27.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.170 E(kin)=27.934 temperature=1.950 | | Etotal =51.639 grad(E)=0.192 E(BOND)=22.769 E(ANGL)=25.294 | | E(DIHE)=6.529 E(IMPR)=8.292 E(VDW )=18.710 E(ELEC)=52.298 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=1.960 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8040.292 E(kin)=3965.479 temperature=276.809 | | Etotal =-12005.771 grad(E)=25.875 E(BOND)=1456.955 E(ANGL)=1153.069 | | E(DIHE)=2267.779 E(IMPR)=278.326 E(VDW )=629.214 E(ELEC)=-17830.883 | | E(HARM)=0.000 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=28.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.609 E(kin)=33.997 temperature=2.373 | | Etotal =133.772 grad(E)=0.296 E(BOND)=25.771 E(ANGL)=30.516 | | E(DIHE)=9.218 E(IMPR)=18.097 E(VDW )=75.390 E(ELEC)=151.243 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=4.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8318.586 E(kin)=3950.314 temperature=275.751 | | Etotal =-12268.900 grad(E)=25.569 E(BOND)=1450.540 E(ANGL)=1093.795 | | E(DIHE)=2262.218 E(IMPR)=272.556 E(VDW )=819.256 E(ELEC)=-18199.742 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=23.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8290.644 E(kin)=3946.436 temperature=275.480 | | Etotal =-12237.080 grad(E)=25.453 E(BOND)=1434.093 E(ANGL)=1108.394 | | E(DIHE)=2262.105 E(IMPR)=282.927 E(VDW )=744.849 E(ELEC)=-18101.466 | | E(HARM)=0.000 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 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)=28.912 E(kin)=29.523 temperature=2.061 | | Etotal =40.546 grad(E)=0.229 E(BOND)=24.969 E(ANGL)=22.155 | | E(DIHE)=6.565 E(IMPR)=9.198 E(VDW )=38.790 E(ELEC)=52.518 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=2.834 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8102.880 E(kin)=3960.718 temperature=276.477 | | Etotal =-12063.598 grad(E)=25.770 E(BOND)=1451.239 E(ANGL)=1141.900 | | E(DIHE)=2266.361 E(IMPR)=279.477 E(VDW )=658.123 E(ELEC)=-17898.529 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=26.926 | | E(COUP)=0.000 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)=168.232 E(kin)=33.952 temperature=2.370 | | Etotal =154.480 grad(E)=0.335 E(BOND)=27.422 E(ANGL)=34.574 | | E(DIHE)=8.974 E(IMPR)=16.454 E(VDW )=84.534 E(ELEC)=177.688 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.01603 -0.01700 -0.00490 ang. mom. [amu A/ps] :-175491.08756-168635.95694-191530.73697 kin. ener. [Kcal/mol] : 0.16368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-8576.958 E(kin)=3600.399 temperature=251.325 | | Etotal =-12177.357 grad(E)=26.127 E(BOND)=1426.221 E(ANGL)=1130.189 | | E(DIHE)=2262.218 E(IMPR)=352.025 E(VDW )=819.256 E(ELEC)=-18199.742 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=23.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8971.740 E(kin)=3633.068 temperature=253.606 | | Etotal =-12604.808 grad(E)=25.003 E(BOND)=1408.639 E(ANGL)=1019.405 | | E(DIHE)=2252.078 E(IMPR)=262.514 E(VDW )=845.161 E(ELEC)=-18428.563 | | E(HARM)=0.000 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=26.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8826.196 E(kin)=3630.395 temperature=253.419 | | Etotal =-12456.591 grad(E)=25.324 E(BOND)=1398.841 E(ANGL)=1072.709 | | E(DIHE)=2258.731 E(IMPR)=280.657 E(VDW )=818.402 E(ELEC)=-18320.192 | | E(HARM)=0.000 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=23.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.853 E(kin)=34.252 temperature=2.391 | | Etotal =108.729 grad(E)=0.282 E(BOND)=19.813 E(ANGL)=23.931 | | E(DIHE)=4.946 E(IMPR)=15.011 E(VDW )=19.519 E(ELEC)=70.524 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 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 607828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9069.488 E(kin)=3575.467 temperature=249.585 | | Etotal =-12644.955 grad(E)=24.795 E(BOND)=1385.769 E(ANGL)=1042.125 | | E(DIHE)=2260.147 E(IMPR)=267.029 E(VDW )=842.835 E(ELEC)=-18475.146 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=20.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9040.454 E(kin)=3591.720 temperature=250.719 | | Etotal =-12632.174 grad(E)=24.881 E(BOND)=1383.261 E(ANGL)=1068.506 | | E(DIHE)=2252.686 E(IMPR)=256.208 E(VDW )=853.749 E(ELEC)=-18482.193 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=26.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.730 E(kin)=18.197 temperature=1.270 | | Etotal =26.433 grad(E)=0.150 E(BOND)=22.506 E(ANGL)=18.893 | | E(DIHE)=9.742 E(IMPR)=9.022 E(VDW )=18.962 E(ELEC)=32.978 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=3.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8933.325 E(kin)=3611.057 temperature=252.069 | | Etotal =-12544.383 grad(E)=25.102 E(BOND)=1391.051 E(ANGL)=1070.607 | | E(DIHE)=2255.708 E(IMPR)=268.433 E(VDW )=836.076 E(ELEC)=-18401.193 | | E(HARM)=0.000 E(CDIH)=9.652 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 100 steps ----------------------- | E(kin)+E(total)=140.643 E(kin)=33.557 temperature=2.342 | | Etotal =118.185 grad(E)=0.316 E(BOND)=22.588 E(ANGL)=21.662 | | E(DIHE)=8.296 E(IMPR)=17.401 E(VDW )=26.127 E(ELEC)=97.937 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 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 608801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9053.076 E(kin)=3593.632 temperature=250.853 | | Etotal =-12646.709 grad(E)=24.807 E(BOND)=1345.956 E(ANGL)=1046.469 | | E(DIHE)=2263.552 E(IMPR)=257.176 E(VDW )=785.338 E(ELEC)=-18375.835 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=22.367 | | E(COUP)=0.000 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)=-9055.969 E(kin)=3579.891 temperature=249.894 | | Etotal =-12635.859 grad(E)=24.832 E(BOND)=1374.320 E(ANGL)=1033.626 | | E(DIHE)=2266.616 E(IMPR)=258.869 E(VDW )=828.598 E(ELEC)=-18434.910 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 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)=14.627 E(kin)=19.296 temperature=1.347 | | Etotal =23.040 grad(E)=0.184 E(BOND)=23.174 E(ANGL)=14.204 | | E(DIHE)=6.265 E(IMPR)=8.232 E(VDW )=46.763 E(ELEC)=58.910 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 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)=-8974.206 E(kin)=3600.669 temperature=251.344 | | Etotal =-12574.875 grad(E)=25.012 E(BOND)=1385.474 E(ANGL)=1058.280 | | E(DIHE)=2259.344 E(IMPR)=265.245 E(VDW )=833.583 E(ELEC)=-18412.432 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=26.002 | | E(COUP)=0.000 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)=128.844 E(kin)=33.026 temperature=2.305 | | Etotal =106.528 grad(E)=0.307 E(BOND)=24.112 E(ANGL)=26.153 | | E(DIHE)=9.241 E(IMPR)=15.646 E(VDW )=34.590 E(ELEC)=88.339 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 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 610446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9130.891 E(kin)=3593.178 temperature=250.821 | | Etotal =-12724.070 grad(E)=25.291 E(BOND)=1388.294 E(ANGL)=1043.621 | | E(DIHE)=2259.018 E(IMPR)=257.059 E(VDW )=864.509 E(ELEC)=-18565.909 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=21.333 | | E(COUP)=0.000 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)=-9064.315 E(kin)=3592.728 temperature=250.790 | | Etotal =-12657.043 grad(E)=24.828 E(BOND)=1382.253 E(ANGL)=1049.428 | | E(DIHE)=2267.055 E(IMPR)=265.382 E(VDW )=805.106 E(ELEC)=-18463.712 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=27.538 | | E(COUP)=0.000 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)=26.040 E(kin)=30.793 temperature=2.149 | | Etotal =48.303 grad(E)=0.340 E(BOND)=21.618 E(ANGL)=28.393 | | E(DIHE)=6.114 E(IMPR)=10.795 E(VDW )=22.705 E(ELEC)=53.468 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=3.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8996.734 E(kin)=3598.683 temperature=251.205 | | Etotal =-12595.417 grad(E)=24.966 E(BOND)=1384.669 E(ANGL)=1056.067 | | E(DIHE)=2261.272 E(IMPR)=265.279 E(VDW )=826.464 E(ELEC)=-18425.252 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=26.386 | | E(COUP)=0.000 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)=118.923 E(kin)=32.663 temperature=2.280 | | Etotal =101.786 grad(E)=0.325 E(BOND)=23.554 E(ANGL)=27.004 | | E(DIHE)=9.195 E(IMPR)=14.585 E(VDW )=34.326 E(ELEC)=84.028 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.01609 0.01908 -0.03083 ang. mom. [amu A/ps] : 167227.03893 41008.06299 16486.75663 kin. ener. [Kcal/mol] : 0.45180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-9393.957 E(kin)=3241.129 temperature=226.246 | | Etotal =-12635.086 grad(E)=26.025 E(BOND)=1366.205 E(ANGL)=1079.496 | | E(DIHE)=2259.018 E(IMPR)=332.257 E(VDW )=864.509 E(ELEC)=-18565.909 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=21.333 | | E(COUP)=0.000 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 612424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9850.295 E(kin)=3254.311 temperature=227.167 | | Etotal =-13104.607 grad(E)=24.595 E(BOND)=1300.805 E(ANGL)=977.392 | | E(DIHE)=2253.482 E(IMPR)=238.941 E(VDW )=896.203 E(ELEC)=-18801.853 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=20.947 | | E(COUP)=0.000 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)=-9680.863 E(kin)=3279.068 temperature=228.895 | | Etotal =-12959.931 grad(E)=24.752 E(BOND)=1323.059 E(ANGL)=1002.648 | | E(DIHE)=2259.239 E(IMPR)=264.642 E(VDW )=858.815 E(ELEC)=-18704.127 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=26.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.435 E(kin)=33.886 temperature=2.365 | | Etotal =109.537 grad(E)=0.369 E(BOND)=24.666 E(ANGL)=30.795 | | E(DIHE)=4.266 E(IMPR)=14.534 E(VDW )=16.817 E(ELEC)=68.680 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 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 612763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9929.150 E(kin)=3232.811 temperature=225.666 | | Etotal =-13161.961 grad(E)=24.343 E(BOND)=1290.794 E(ANGL)=985.095 | | E(DIHE)=2251.579 E(IMPR)=264.306 E(VDW )=922.924 E(ELEC)=-18914.244 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=27.250 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9904.918 E(kin)=3231.788 temperature=225.594 | | Etotal =-13136.706 grad(E)=24.352 E(BOND)=1305.424 E(ANGL)=950.250 | | E(DIHE)=2253.274 E(IMPR)=247.654 E(VDW )=905.893 E(ELEC)=-18835.172 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=26.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.868 E(kin)=18.523 temperature=1.293 | | Etotal =27.748 grad(E)=0.189 E(BOND)=20.695 E(ANGL)=20.661 | | E(DIHE)=2.891 E(IMPR)=10.987 E(VDW )=24.025 E(ELEC)=43.650 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=5.323 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9792.891 E(kin)=3255.428 temperature=227.245 | | Etotal =-13048.319 grad(E)=24.552 E(BOND)=1314.242 E(ANGL)=976.449 | | E(DIHE)=2256.257 E(IMPR)=256.148 E(VDW )=882.354 E(ELEC)=-18769.650 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=26.593 | | E(COUP)=0.000 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)=146.618 E(kin)=36.118 temperature=2.521 | | Etotal =119.149 grad(E)=0.355 E(BOND)=24.415 E(ANGL)=37.067 | | E(DIHE)=4.709 E(IMPR)=15.431 E(VDW )=31.370 E(ELEC)=87.203 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=4.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9976.517 E(kin)=3256.766 temperature=227.338 | | Etotal =-13233.283 grad(E)=23.938 E(BOND)=1270.675 E(ANGL)=943.699 | | E(DIHE)=2241.764 E(IMPR)=269.456 E(VDW )=927.753 E(ELEC)=-18928.340 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=29.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9949.027 E(kin)=3229.497 temperature=225.434 | | Etotal =-13178.524 grad(E)=24.250 E(BOND)=1300.478 E(ANGL)=969.367 | | E(DIHE)=2245.079 E(IMPR)=251.263 E(VDW )=915.422 E(ELEC)=-18894.876 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 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)=17.547 E(kin)=24.981 temperature=1.744 | | Etotal =29.507 grad(E)=0.171 E(BOND)=15.948 E(ANGL)=17.147 | | E(DIHE)=6.638 E(IMPR)=15.107 E(VDW )=8.337 E(ELEC)=23.265 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=1.578 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9844.936 E(kin)=3246.784 temperature=226.641 | | Etotal =-13091.720 grad(E)=24.451 E(BOND)=1309.654 E(ANGL)=974.088 | | E(DIHE)=2252.531 E(IMPR)=254.520 E(VDW )=893.377 E(ELEC)=-18811.392 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=26.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.895 E(kin)=35.030 temperature=2.445 | | Etotal =116.284 grad(E)=0.338 E(BOND)=22.897 E(ANGL)=32.018 | | E(DIHE)=7.565 E(IMPR)=15.496 E(VDW )=30.368 E(ELEC)=93.460 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=3.832 | | 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 615330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9977.072 E(kin)=3226.360 temperature=225.215 | | Etotal =-13203.432 grad(E)=23.975 E(BOND)=1289.206 E(ANGL)=948.711 | | E(DIHE)=2244.773 E(IMPR)=232.551 E(VDW )=991.550 E(ELEC)=-18943.682 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=25.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10010.641 E(kin)=3222.521 temperature=224.947 | | Etotal =-13233.162 grad(E)=24.115 E(BOND)=1296.927 E(ANGL)=951.240 | | E(DIHE)=2251.895 E(IMPR)=240.623 E(VDW )=959.681 E(ELEC)=-18969.044 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=26.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.605 E(kin)=23.567 temperature=1.645 | | Etotal =25.871 grad(E)=0.169 E(BOND)=15.455 E(ANGL)=17.212 | | E(DIHE)=6.252 E(IMPR)=10.767 E(VDW )=16.108 E(ELEC)=21.574 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 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)=-9886.362 E(kin)=3240.718 temperature=226.218 | | Etotal =-13127.081 grad(E)=24.367 E(BOND)=1306.472 E(ANGL)=968.376 | | E(DIHE)=2252.372 E(IMPR)=251.046 E(VDW )=909.953 E(ELEC)=-18850.805 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=26.512 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.715 E(kin)=34.199 temperature=2.387 | | Etotal =118.574 grad(E)=0.338 E(BOND)=21.984 E(ANGL)=30.672 | | E(DIHE)=7.264 E(IMPR)=15.662 E(VDW )=39.760 E(ELEC)=106.431 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.02230 0.01038 -0.00065 ang. mom. [amu A/ps] :-109649.98905 -53626.10129 -93885.59464 kin. ener. [Kcal/mol] : 0.17386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-10337.711 E(kin)=2836.566 temperature=198.006 | | Etotal =-13174.277 grad(E)=24.118 E(BOND)=1269.163 E(ANGL)=982.946 | | E(DIHE)=2244.773 E(IMPR)=247.514 E(VDW )=991.550 E(ELEC)=-18943.682 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=25.144 | | 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 617172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10679.499 E(kin)=2904.513 temperature=202.749 | | Etotal =-13584.011 grad(E)=23.232 E(BOND)=1246.218 E(ANGL)=871.642 | | E(DIHE)=2240.674 E(IMPR)=256.042 E(VDW )=945.746 E(ELEC)=-19181.052 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=27.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10526.913 E(kin)=2908.907 temperature=203.056 | | Etotal =-13435.820 grad(E)=23.267 E(BOND)=1259.899 E(ANGL)=900.294 | | E(DIHE)=2255.011 E(IMPR)=234.332 E(VDW )=977.678 E(ELEC)=-19097.074 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=25.900 | | E(COUP)=0.000 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)=111.528 E(kin)=29.004 temperature=2.025 | | Etotal =108.095 grad(E)=0.363 E(BOND)=31.502 E(ANGL)=24.265 | | E(DIHE)=5.899 E(IMPR)=10.313 E(VDW )=13.407 E(ELEC)=69.309 | | E(HARM)=0.000 E(CDIH)=1.691 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 617580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10775.668 E(kin)=2861.527 temperature=199.748 | | Etotal =-13637.195 grad(E)=22.994 E(BOND)=1244.296 E(ANGL)=885.604 | | E(DIHE)=2244.676 E(IMPR)=239.995 E(VDW )=928.442 E(ELEC)=-19210.543 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=24.926 | | E(COUP)=0.000 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)=-10748.050 E(kin)=2875.325 temperature=200.712 | | Etotal =-13623.375 grad(E)=22.872 E(BOND)=1221.716 E(ANGL)=878.177 | | E(DIHE)=2244.530 E(IMPR)=236.476 E(VDW )=941.562 E(ELEC)=-19181.429 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=28.227 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.926 E(kin)=19.521 temperature=1.363 | | Etotal =26.472 grad(E)=0.296 E(BOND)=29.464 E(ANGL)=16.946 | | E(DIHE)=4.384 E(IMPR)=8.235 E(VDW )=5.632 E(ELEC)=20.806 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=2.072 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10637.482 E(kin)=2892.116 temperature=201.884 | | Etotal =-13529.598 grad(E)=23.069 E(BOND)=1240.808 E(ANGL)=889.235 | | E(DIHE)=2249.771 E(IMPR)=235.404 E(VDW )=959.620 E(ELEC)=-19139.251 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=27.064 | | E(COUP)=0.000 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)=136.861 E(kin)=29.885 temperature=2.086 | | Etotal =122.421 grad(E)=0.386 E(BOND)=35.983 E(ANGL)=23.670 | | E(DIHE)=7.381 E(IMPR)=9.394 E(VDW )=20.780 E(ELEC)=66.312 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=2.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10826.584 E(kin)=2859.463 temperature=199.604 | | Etotal =-13686.047 grad(E)=22.739 E(BOND)=1246.154 E(ANGL)=859.558 | | E(DIHE)=2248.711 E(IMPR)=233.238 E(VDW )=1016.687 E(ELEC)=-19319.689 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=24.774 | | E(COUP)=0.000 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)=-10815.072 E(kin)=2871.024 temperature=200.411 | | Etotal =-13686.095 grad(E)=22.749 E(BOND)=1222.835 E(ANGL)=859.195 | | E(DIHE)=2245.563 E(IMPR)=228.639 E(VDW )=982.557 E(ELEC)=-19257.748 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 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)=27.601 E(kin)=17.471 temperature=1.220 | | Etotal =28.846 grad(E)=0.155 E(BOND)=24.135 E(ANGL)=17.558 | | E(DIHE)=3.016 E(IMPR)=7.962 E(VDW )=31.744 E(ELEC)=45.510 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=2.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10696.678 E(kin)=2885.085 temperature=201.393 | | Etotal =-13581.764 grad(E)=22.963 E(BOND)=1234.817 E(ANGL)=879.222 | | E(DIHE)=2248.368 E(IMPR)=233.149 E(VDW )=967.266 E(ELEC)=-19178.750 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=26.278 | | E(COUP)=0.000 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)=140.533 E(kin)=28.214 temperature=1.969 | | Etotal =125.344 grad(E)=0.360 E(BOND)=33.602 E(ANGL)=26.016 | | E(DIHE)=6.579 E(IMPR)=9.493 E(VDW )=27.215 E(ELEC)=82.111 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=3.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10811.941 E(kin)=2874.329 temperature=200.642 | | Etotal =-13686.269 grad(E)=22.654 E(BOND)=1244.674 E(ANGL)=881.449 | | E(DIHE)=2249.448 E(IMPR)=240.017 E(VDW )=1024.575 E(ELEC)=-19356.251 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=20.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10840.542 E(kin)=2863.774 temperature=199.905 | | Etotal =-13704.316 grad(E)=22.690 E(BOND)=1226.172 E(ANGL)=858.172 | | E(DIHE)=2251.528 E(IMPR)=226.583 E(VDW )=1048.519 E(ELEC)=-19349.421 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=25.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.185 E(kin)=16.858 temperature=1.177 | | Etotal =23.397 grad(E)=0.118 E(BOND)=21.517 E(ANGL)=20.415 | | E(DIHE)=4.937 E(IMPR)=8.609 E(VDW )=13.300 E(ELEC)=27.451 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=2.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10732.644 E(kin)=2879.757 temperature=201.021 | | Etotal =-13612.402 grad(E)=22.894 E(BOND)=1232.656 E(ANGL)=873.959 | | E(DIHE)=2249.158 E(IMPR)=231.508 E(VDW )=987.579 E(ELEC)=-19221.418 | | E(HARM)=0.000 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=26.200 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.961 E(kin)=27.445 temperature=1.916 | | Etotal =121.393 grad(E)=0.339 E(BOND)=31.251 E(ANGL)=26.361 | | E(DIHE)=6.358 E(IMPR)=9.706 E(VDW )=42.867 E(ELEC)=103.473 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=3.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.03558 -0.00210 -0.00104 ang. mom. [amu A/ps] : -64564.41294 45345.38509 36231.07726 kin. ener. [Kcal/mol] : 0.36509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-11207.598 E(kin)=2455.166 temperature=171.382 | | Etotal =-13662.764 grad(E)=22.732 E(BOND)=1227.228 E(ANGL)=914.643 | | E(DIHE)=2249.448 E(IMPR)=247.775 E(VDW )=1024.575 E(ELEC)=-19356.251 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=20.744 | | 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 621278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11561.403 E(kin)=2552.472 temperature=178.175 | | Etotal =-14113.876 grad(E)=21.280 E(BOND)=1153.848 E(ANGL)=794.656 | | E(DIHE)=2241.729 E(IMPR)=216.914 E(VDW )=1090.342 E(ELEC)=-19640.969 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=24.033 | | E(COUP)=0.000 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)=-11426.884 E(kin)=2551.635 temperature=178.116 | | Etotal =-13978.519 grad(E)=21.675 E(BOND)=1156.882 E(ANGL)=814.617 | | E(DIHE)=2248.218 E(IMPR)=220.355 E(VDW )=1040.969 E(ELEC)=-19493.535 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=24.789 | | E(COUP)=0.000 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)=115.305 E(kin)=31.657 temperature=2.210 | | Etotal =100.162 grad(E)=0.337 E(BOND)=30.692 E(ANGL)=22.758 | | E(DIHE)=4.604 E(IMPR)=11.237 E(VDW )=42.615 E(ELEC)=97.368 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=2.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11638.144 E(kin)=2533.829 temperature=176.873 | | Etotal =-14171.973 grad(E)=21.281 E(BOND)=1156.804 E(ANGL)=778.305 | | E(DIHE)=2244.805 E(IMPR)=208.699 E(VDW )=1075.155 E(ELEC)=-19669.575 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 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)=-11609.720 E(kin)=2516.148 temperature=175.639 | | Etotal =-14125.868 grad(E)=21.316 E(BOND)=1136.299 E(ANGL)=794.854 | | E(DIHE)=2244.806 E(IMPR)=211.490 E(VDW )=1078.968 E(ELEC)=-19622.871 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=23.003 | | E(COUP)=0.000 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)=15.415 E(kin)=17.823 temperature=1.244 | | Etotal =21.171 grad(E)=0.180 E(BOND)=32.281 E(ANGL)=19.609 | | E(DIHE)=4.707 E(IMPR)=6.288 E(VDW )=10.351 E(ELEC)=32.151 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 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)=-11518.302 E(kin)=2533.892 temperature=176.878 | | Etotal =-14052.194 grad(E)=21.495 E(BOND)=1146.590 E(ANGL)=804.736 | | E(DIHE)=2246.512 E(IMPR)=215.922 E(VDW )=1059.969 E(ELEC)=-19558.203 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=23.896 | | E(COUP)=0.000 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)=122.978 E(kin)=31.221 temperature=2.179 | | Etotal =103.287 grad(E)=0.324 E(BOND)=33.135 E(ANGL)=23.428 | | E(DIHE)=4.959 E(IMPR)=10.127 E(VDW )=36.367 E(ELEC)=97.155 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11666.976 E(kin)=2531.618 temperature=176.719 | | Etotal =-14198.594 grad(E)=20.969 E(BOND)=1147.883 E(ANGL)=736.039 | | E(DIHE)=2254.335 E(IMPR)=199.078 E(VDW )=1002.323 E(ELEC)=-19570.773 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=28.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11664.799 E(kin)=2509.907 temperature=175.204 | | Etotal =-14174.706 grad(E)=21.227 E(BOND)=1126.572 E(ANGL)=773.231 | | E(DIHE)=2248.531 E(IMPR)=208.427 E(VDW )=1028.905 E(ELEC)=-19594.187 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=28.191 | | E(COUP)=0.000 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)=10.353 E(kin)=16.698 temperature=1.166 | | Etotal =17.401 grad(E)=0.184 E(BOND)=26.995 E(ANGL)=13.667 | | E(DIHE)=4.275 E(IMPR)=7.819 E(VDW )=33.288 E(ELEC)=43.860 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=1.334 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11567.134 E(kin)=2525.897 temperature=176.320 | | Etotal =-14093.031 grad(E)=21.406 E(BOND)=1139.918 E(ANGL)=794.234 | | E(DIHE)=2247.185 E(IMPR)=213.424 E(VDW )=1049.614 E(ELEC)=-19570.197 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 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)=122.014 E(kin)=29.506 temperature=2.060 | | Etotal =102.706 grad(E)=0.312 E(BOND)=32.618 E(ANGL)=25.470 | | E(DIHE)=4.836 E(IMPR)=10.061 E(VDW )=38.282 E(ELEC)=84.980 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 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 622606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11716.996 E(kin)=2508.749 temperature=175.123 | | Etotal =-14225.745 grad(E)=20.942 E(BOND)=1155.825 E(ANGL)=795.396 | | E(DIHE)=2255.091 E(IMPR)=202.087 E(VDW )=1085.653 E(ELEC)=-19750.845 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=22.396 | | 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)=-11680.055 E(kin)=2512.994 temperature=175.419 | | Etotal =-14193.049 grad(E)=21.149 E(BOND)=1130.190 E(ANGL)=775.063 | | E(DIHE)=2254.472 E(IMPR)=204.012 E(VDW )=1046.962 E(ELEC)=-19632.765 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=22.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.995 E(kin)=18.982 temperature=1.325 | | Etotal =25.574 grad(E)=0.140 E(BOND)=23.526 E(ANGL)=14.782 | | E(DIHE)=3.091 E(IMPR)=5.010 E(VDW )=29.085 E(ELEC)=68.654 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 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)=-11595.365 E(kin)=2522.671 temperature=176.095 | | Etotal =-14118.036 grad(E)=21.342 E(BOND)=1137.486 E(ANGL)=789.441 | | E(DIHE)=2249.007 E(IMPR)=211.071 E(VDW )=1048.951 E(ELEC)=-19585.839 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 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)=116.673 E(kin)=27.826 temperature=1.942 | | Etotal =99.752 grad(E)=0.301 E(BOND)=30.888 E(ANGL)=24.700 | | E(DIHE)=5.467 E(IMPR)=9.940 E(VDW )=36.221 E(ELEC)=85.607 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=3.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00195 0.01043 0.00980 ang. mom. [amu A/ps] : -43470.54884 -96512.02786 7813.69257 kin. ener. [Kcal/mol] : 0.05989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-12020.549 E(kin)=2177.513 temperature=152.001 | | Etotal =-14198.062 grad(E)=21.086 E(BOND)=1146.092 E(ANGL)=825.275 | | E(DIHE)=2255.091 E(IMPR)=209.624 E(VDW )=1085.653 E(ELEC)=-19750.845 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=22.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12392.564 E(kin)=2202.327 temperature=153.733 | | Etotal =-14594.891 grad(E)=19.583 E(BOND)=1081.399 E(ANGL)=676.946 | | E(DIHE)=2245.115 E(IMPR)=197.655 E(VDW )=1092.508 E(ELEC)=-19917.495 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=25.372 | | 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)=-12257.210 E(kin)=2194.575 temperature=153.192 | | Etotal =-14451.785 grad(E)=20.163 E(BOND)=1075.493 E(ANGL)=727.803 | | E(DIHE)=2248.862 E(IMPR)=197.559 E(VDW )=1046.151 E(ELEC)=-19778.470 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=23.981 | | E(COUP)=0.000 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)=106.898 E(kin)=28.492 temperature=1.989 | | Etotal =87.538 grad(E)=0.374 E(BOND)=25.800 E(ANGL)=31.450 | | E(DIHE)=3.761 E(IMPR)=7.090 E(VDW )=18.710 E(ELEC)=55.072 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12484.289 E(kin)=2171.717 temperature=151.596 | | Etotal =-14656.006 grad(E)=19.518 E(BOND)=1087.805 E(ANGL)=680.766 | | E(DIHE)=2251.410 E(IMPR)=184.907 E(VDW )=1172.692 E(ELEC)=-20060.486 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=21.068 | | 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)=-12439.752 E(kin)=2159.580 temperature=150.749 | | Etotal =-14599.332 grad(E)=19.765 E(BOND)=1065.437 E(ANGL)=698.005 | | E(DIHE)=2246.318 E(IMPR)=189.855 E(VDW )=1157.038 E(ELEC)=-19987.814 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=26.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.991 E(kin)=14.607 temperature=1.020 | | Etotal =29.458 grad(E)=0.225 E(BOND)=16.385 E(ANGL)=14.103 | | E(DIHE)=6.385 E(IMPR)=8.411 E(VDW )=22.525 E(ELEC)=45.163 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=2.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12348.481 E(kin)=2177.077 temperature=151.970 | | Etotal =-14525.559 grad(E)=19.964 E(BOND)=1070.465 E(ANGL)=712.904 | | E(DIHE)=2247.590 E(IMPR)=193.707 E(VDW )=1101.595 E(ELEC)=-19883.142 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=25.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.715 E(kin)=28.614 temperature=1.997 | | Etotal =98.528 grad(E)=0.367 E(BOND)=22.189 E(ANGL)=28.565 | | E(DIHE)=5.392 E(IMPR)=8.680 E(VDW )=59.184 E(ELEC)=116.158 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12543.459 E(kin)=2154.640 temperature=150.404 | | Etotal =-14698.099 grad(E)=19.414 E(BOND)=1059.580 E(ANGL)=701.264 | | E(DIHE)=2239.492 E(IMPR)=190.335 E(VDW )=1130.275 E(ELEC)=-20043.486 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=18.687 | | 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)=-12507.153 E(kin)=2155.490 temperature=150.464 | | Etotal =-14662.643 grad(E)=19.620 E(BOND)=1053.221 E(ANGL)=696.033 | | E(DIHE)=2242.314 E(IMPR)=191.112 E(VDW )=1173.120 E(ELEC)=-20046.948 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 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)=14.958 E(kin)=15.516 temperature=1.083 | | Etotal =23.800 grad(E)=0.232 E(BOND)=16.959 E(ANGL)=15.179 | | E(DIHE)=3.921 E(IMPR)=4.234 E(VDW )=22.012 E(ELEC)=20.905 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 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)=-12401.372 E(kin)=2169.882 temperature=151.468 | | Etotal =-14571.253 grad(E)=19.849 E(BOND)=1064.717 E(ANGL)=707.280 | | E(DIHE)=2245.831 E(IMPR)=192.842 E(VDW )=1125.437 E(ELEC)=-19937.744 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 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)=123.385 E(kin)=27.012 temperature=1.886 | | Etotal =104.100 grad(E)=0.366 E(BOND)=22.140 E(ANGL)=26.154 | | E(DIHE)=5.540 E(IMPR)=7.596 E(VDW )=60.279 E(ELEC)=122.896 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 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 627598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12543.588 E(kin)=2147.301 temperature=149.892 | | Etotal =-14690.889 grad(E)=19.806 E(BOND)=1071.298 E(ANGL)=691.897 | | E(DIHE)=2242.735 E(IMPR)=198.666 E(VDW )=1166.011 E(ELEC)=-20088.371 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=20.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12548.989 E(kin)=2149.383 temperature=150.037 | | Etotal =-14698.371 grad(E)=19.502 E(BOND)=1040.610 E(ANGL)=695.273 | | E(DIHE)=2248.101 E(IMPR)=191.903 E(VDW )=1131.773 E(ELEC)=-20035.797 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=21.540 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.131 E(kin)=12.310 temperature=0.859 | | Etotal =13.459 grad(E)=0.152 E(BOND)=17.986 E(ANGL)=11.682 | | E(DIHE)=3.261 E(IMPR)=7.126 E(VDW )=34.879 E(ELEC)=35.384 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=1.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12438.276 E(kin)=2164.757 temperature=151.110 | | Etotal =-14603.033 grad(E)=19.762 E(BOND)=1058.691 E(ANGL)=704.278 | | E(DIHE)=2246.399 E(IMPR)=192.607 E(VDW )=1127.021 E(ELEC)=-19962.257 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=23.449 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.565 E(kin)=25.766 temperature=1.799 | | Etotal =105.843 grad(E)=0.359 E(BOND)=23.611 E(ANGL)=23.962 | | E(DIHE)=5.162 E(IMPR)=7.493 E(VDW )=55.107 E(ELEC)=115.945 | | E(HARM)=0.000 E(CDIH)=1.683 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : 0.01788 -0.00666 0.01319 ang. mom. [amu A/ps] : -9148.70369 58958.63104 8017.32593 kin. ener. [Kcal/mol] : 0.15447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-12835.306 E(kin)=1823.387 temperature=127.281 | | Etotal =-14658.694 grad(E)=19.990 E(BOND)=1071.298 E(ANGL)=719.775 | | E(DIHE)=2242.735 E(IMPR)=202.983 E(VDW )=1166.011 E(ELEC)=-20088.371 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=20.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13265.906 E(kin)=1832.218 temperature=127.898 | | Etotal =-15098.124 grad(E)=17.931 E(BOND)=982.728 E(ANGL)=601.448 | | E(DIHE)=2233.104 E(IMPR)=172.103 E(VDW )=1178.769 E(ELEC)=-20294.718 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=22.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13127.590 E(kin)=1842.734 temperature=128.632 | | Etotal =-14970.324 grad(E)=18.579 E(BOND)=992.227 E(ANGL)=643.728 | | E(DIHE)=2244.908 E(IMPR)=176.839 E(VDW )=1144.599 E(ELEC)=-20202.760 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=23.315 | | E(COUP)=0.000 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)=131.314 E(kin)=36.301 temperature=2.534 | | Etotal =101.381 grad(E)=0.385 E(BOND)=23.871 E(ANGL)=26.792 | | E(DIHE)=4.411 E(IMPR)=9.030 E(VDW )=24.887 E(ELEC)=48.003 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.241 | | 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 628857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13323.872 E(kin)=1787.441 temperature=124.772 | | Etotal =-15111.313 grad(E)=18.127 E(BOND)=1012.478 E(ANGL)=598.290 | | E(DIHE)=2239.217 E(IMPR)=170.199 E(VDW )=1285.310 E(ELEC)=-20451.211 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=28.740 | | E(COUP)=0.000 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)=-13309.377 E(kin)=1797.110 temperature=125.447 | | Etotal =-15106.488 grad(E)=18.151 E(BOND)=980.932 E(ANGL)=611.092 | | E(DIHE)=2235.307 E(IMPR)=170.956 E(VDW )=1229.313 E(ELEC)=-20365.984 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=25.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.666 E(kin)=13.880 temperature=0.969 | | Etotal =15.201 grad(E)=0.199 E(BOND)=16.577 E(ANGL)=10.266 | | E(DIHE)=3.070 E(IMPR)=7.025 E(VDW )=25.885 E(ELEC)=39.149 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 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)=-13218.484 E(kin)=1819.922 temperature=127.039 | | Etotal =-15038.406 grad(E)=18.365 E(BOND)=986.580 E(ANGL)=627.410 | | E(DIHE)=2240.107 E(IMPR)=173.898 E(VDW )=1186.956 E(ELEC)=-20284.372 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=24.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.349 E(kin)=35.716 temperature=2.493 | | Etotal =99.447 grad(E)=0.374 E(BOND)=21.312 E(ANGL)=26.036 | | E(DIHE)=6.123 E(IMPR)=8.608 E(VDW )=49.385 E(ELEC)=92.623 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=2.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13341.652 E(kin)=1807.952 temperature=126.204 | | Etotal =-15149.604 grad(E)=17.868 E(BOND)=991.493 E(ANGL)=589.739 | | E(DIHE)=2251.703 E(IMPR)=168.528 E(VDW )=1213.359 E(ELEC)=-20392.667 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=23.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13333.287 E(kin)=1793.220 temperature=125.175 | | Etotal =-15126.507 grad(E)=18.079 E(BOND)=977.767 E(ANGL)=602.819 | | E(DIHE)=2241.759 E(IMPR)=169.416 E(VDW )=1256.256 E(ELEC)=-20404.555 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=24.780 | | E(COUP)=0.000 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)=16.837 E(kin)=15.507 temperature=1.082 | | Etotal =21.916 grad(E)=0.174 E(BOND)=20.736 E(ANGL)=12.188 | | E(DIHE)=3.431 E(IMPR)=7.506 E(VDW )=18.265 E(ELEC)=23.048 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 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)=-13256.752 E(kin)=1811.021 temperature=126.418 | | Etotal =-15067.773 grad(E)=18.270 E(BOND)=983.642 E(ANGL)=619.213 | | E(DIHE)=2240.658 E(IMPR)=172.404 E(VDW )=1210.056 E(ELEC)=-20324.433 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 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)=119.794 E(kin)=33.000 temperature=2.304 | | Etotal =92.077 grad(E)=0.349 E(BOND)=21.526 E(ANGL)=25.215 | | E(DIHE)=5.433 E(IMPR)=8.523 E(VDW )=52.956 E(ELEC)=95.426 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.580 | | E(COUP)=0.000 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 628580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13339.591 E(kin)=1792.517 temperature=125.126 | | Etotal =-15132.108 grad(E)=18.094 E(BOND)=988.508 E(ANGL)=637.253 | | E(DIHE)=2253.707 E(IMPR)=182.659 E(VDW )=1104.469 E(ELEC)=-20330.838 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 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)=-13327.179 E(kin)=1790.440 temperature=124.981 | | Etotal =-15117.619 grad(E)=18.097 E(BOND)=970.051 E(ANGL)=617.338 | | E(DIHE)=2243.107 E(IMPR)=176.780 E(VDW )=1140.660 E(ELEC)=-20293.489 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=21.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.288 E(kin)=12.538 temperature=0.875 | | Etotal =13.441 grad(E)=0.102 E(BOND)=21.788 E(ANGL)=15.131 | | E(DIHE)=5.735 E(IMPR)=6.827 E(VDW )=21.788 E(ELEC)=26.656 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 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)=-13274.358 E(kin)=1805.876 temperature=126.059 | | Etotal =-15080.234 grad(E)=18.227 E(BOND)=980.244 E(ANGL)=618.744 | | E(DIHE)=2241.270 E(IMPR)=173.498 E(VDW )=1192.707 E(ELEC)=-20316.697 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=23.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.213 E(kin)=30.586 temperature=2.135 | | Etotal =82.883 grad(E)=0.315 E(BOND)=22.380 E(ANGL)=23.125 | | E(DIHE)=5.611 E(IMPR)=8.350 E(VDW )=55.901 E(ELEC)=84.775 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00301 -0.01117 0.00183 ang. mom. [amu A/ps] : 15885.53287 107112.79699 49094.74872 kin. ener. [Kcal/mol] : 0.03939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-13666.396 E(kin)=1442.658 temperature=100.704 | | Etotal =-15109.054 grad(E)=18.225 E(BOND)=988.508 E(ANGL)=660.306 | | E(DIHE)=2253.707 E(IMPR)=182.659 E(VDW )=1104.469 E(ELEC)=-20330.838 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 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 628937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14062.272 E(kin)=1449.514 temperature=101.183 | | Etotal =-15511.786 grad(E)=16.222 E(BOND)=923.669 E(ANGL)=516.513 | | E(DIHE)=2252.876 E(IMPR)=160.813 E(VDW )=1247.907 E(ELEC)=-20640.017 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=21.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13913.028 E(kin)=1480.549 temperature=103.349 | | Etotal =-15393.578 grad(E)=16.762 E(BOND)=906.367 E(ANGL)=561.599 | | E(DIHE)=2247.958 E(IMPR)=165.508 E(VDW )=1138.900 E(ELEC)=-20441.460 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=21.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.559 E(kin)=25.724 temperature=1.796 | | Etotal =99.028 grad(E)=0.417 E(BOND)=28.910 E(ANGL)=27.001 | | E(DIHE)=4.135 E(IMPR)=9.597 E(VDW )=38.455 E(ELEC)=86.324 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=1.745 | | 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 630093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14139.521 E(kin)=1446.718 temperature=100.988 | | Etotal =-15586.239 grad(E)=16.043 E(BOND)=919.561 E(ANGL)=506.076 | | E(DIHE)=2231.656 E(IMPR)=150.306 E(VDW )=1305.370 E(ELEC)=-20726.500 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=22.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14108.282 E(kin)=1441.716 temperature=100.639 | | Etotal =-15549.998 grad(E)=16.253 E(BOND)=894.491 E(ANGL)=522.777 | | E(DIHE)=2242.715 E(IMPR)=153.451 E(VDW )=1280.108 E(ELEC)=-20671.594 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=22.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.951 E(kin)=12.902 temperature=0.901 | | Etotal =23.175 grad(E)=0.243 E(BOND)=25.069 E(ANGL)=11.302 | | E(DIHE)=7.280 E(IMPR)=3.613 E(VDW )=11.053 E(ELEC)=26.670 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=2.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14010.655 E(kin)=1461.133 temperature=101.994 | | Etotal =-15471.788 grad(E)=16.508 E(BOND)=900.429 E(ANGL)=542.188 | | E(DIHE)=2245.337 E(IMPR)=159.479 E(VDW )=1209.504 E(ELEC)=-20556.527 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=22.214 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.615 E(kin)=28.127 temperature=1.963 | | Etotal =106.248 grad(E)=0.425 E(BOND)=27.702 E(ANGL)=28.376 | | E(DIHE)=6.475 E(IMPR)=9.430 E(VDW )=76.062 E(ELEC)=131.613 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=2.054 | | E(COUP)=0.000 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 630899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14149.855 E(kin)=1452.199 temperature=101.370 | | Etotal =-15602.054 grad(E)=15.851 E(BOND)=929.372 E(ANGL)=498.966 | | E(DIHE)=2230.956 E(IMPR)=154.357 E(VDW )=1283.785 E(ELEC)=-20721.416 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=17.816 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14158.574 E(kin)=1433.807 temperature=100.087 | | Etotal =-15592.381 grad(E)=16.134 E(BOND)=889.578 E(ANGL)=524.843 | | E(DIHE)=2227.108 E(IMPR)=155.299 E(VDW )=1299.518 E(ELEC)=-20717.813 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=23.129 | | E(COUP)=0.000 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)=9.181 E(kin)=12.404 temperature=0.866 | | Etotal =13.623 grad(E)=0.179 E(BOND)=22.160 E(ANGL)=9.989 | | E(DIHE)=2.556 E(IMPR)=6.250 E(VDW )=8.436 E(ELEC)=26.904 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14059.961 E(kin)=1452.024 temperature=101.358 | | Etotal =-15511.986 grad(E)=16.383 E(BOND)=896.812 E(ANGL)=536.406 | | E(DIHE)=2239.260 E(IMPR)=158.086 E(VDW )=1239.509 E(ELEC)=-20610.289 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=22.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.848 E(kin)=27.288 temperature=1.905 | | Etotal =104.016 grad(E)=0.403 E(BOND)=26.485 E(ANGL)=25.237 | | E(DIHE)=10.196 E(IMPR)=8.729 E(VDW )=75.374 E(ELEC)=132.552 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 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 631950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14168.890 E(kin)=1442.069 temperature=100.663 | | Etotal =-15610.959 grad(E)=16.245 E(BOND)=917.411 E(ANGL)=527.675 | | E(DIHE)=2239.852 E(IMPR)=159.660 E(VDW )=1241.122 E(ELEC)=-20724.074 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 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)=-14155.377 E(kin)=1435.129 temperature=100.179 | | Etotal =-15590.506 grad(E)=16.186 E(BOND)=887.729 E(ANGL)=531.866 | | E(DIHE)=2241.730 E(IMPR)=153.336 E(VDW )=1245.876 E(ELEC)=-20680.161 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=21.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.876 E(kin)=10.171 temperature=0.710 | | Etotal =12.457 grad(E)=0.183 E(BOND)=25.517 E(ANGL)=10.750 | | E(DIHE)=5.395 E(IMPR)=5.276 E(VDW )=16.928 E(ELEC)=24.693 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=2.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14083.815 E(kin)=1447.801 temperature=101.063 | | Etotal =-15531.616 grad(E)=16.334 E(BOND)=894.541 E(ANGL)=535.271 | | E(DIHE)=2239.878 E(IMPR)=156.898 E(VDW )=1241.101 E(ELEC)=-20627.757 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=22.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.403 E(kin)=25.256 temperature=1.763 | | Etotal =96.485 grad(E)=0.371 E(BOND)=26.539 E(ANGL)=22.593 | | E(DIHE)=9.295 E(IMPR)=8.266 E(VDW )=65.880 E(ELEC)=119.354 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00504 -0.01699 0.00609 ang. mom. [amu A/ps] : 67820.61403 -77300.20743 -25773.37752 kin. ener. [Kcal/mol] : 0.10082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-14547.223 E(kin)=1063.736 temperature=74.254 | | Etotal =-15610.959 grad(E)=16.245 E(BOND)=917.411 E(ANGL)=527.675 | | E(DIHE)=2239.852 E(IMPR)=159.660 E(VDW )=1241.122 E(ELEC)=-20724.074 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 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 633617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14891.277 E(kin)=1105.838 temperature=77.193 | | Etotal =-15997.114 grad(E)=14.180 E(BOND)=847.475 E(ANGL)=452.081 | | E(DIHE)=2225.874 E(IMPR)=130.989 E(VDW )=1338.950 E(ELEC)=-21015.695 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=17.041 | | E(COUP)=0.000 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)=-14749.013 E(kin)=1116.773 temperature=77.956 | | Etotal =-15865.786 grad(E)=14.681 E(BOND)=828.394 E(ANGL)=470.939 | | E(DIHE)=2239.883 E(IMPR)=137.575 E(VDW )=1271.301 E(ELEC)=-20839.572 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=19.637 | | 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 50 steps ----------------------- | E(kin)+E(total)=103.489 E(kin)=18.120 temperature=1.265 | | Etotal =91.721 grad(E)=0.395 E(BOND)=24.871 E(ANGL)=19.178 | | E(DIHE)=6.354 E(IMPR)=4.735 E(VDW )=33.068 E(ELEC)=93.229 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 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 633992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14946.773 E(kin)=1085.799 temperature=75.794 | | Etotal =-16032.571 grad(E)=13.862 E(BOND)=832.225 E(ANGL)=438.412 | | E(DIHE)=2233.142 E(IMPR)=129.858 E(VDW )=1367.597 E(ELEC)=-21058.446 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=19.417 | | E(COUP)=0.000 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)=-14925.166 E(kin)=1080.521 temperature=75.426 | | Etotal =-16005.686 grad(E)=14.114 E(BOND)=812.746 E(ANGL)=451.567 | | E(DIHE)=2229.676 E(IMPR)=133.926 E(VDW )=1379.220 E(ELEC)=-21037.755 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=18.990 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.936 E(kin)=10.036 temperature=0.701 | | Etotal =13.888 grad(E)=0.158 E(BOND)=24.501 E(ANGL)=6.036 | | E(DIHE)=3.886 E(IMPR)=3.810 E(VDW )=16.829 E(ELEC)=36.469 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=1.008 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14837.089 E(kin)=1098.647 temperature=76.691 | | Etotal =-15935.736 grad(E)=14.398 E(BOND)=820.570 E(ANGL)=461.253 | | E(DIHE)=2234.780 E(IMPR)=135.750 E(VDW )=1325.261 E(ELEC)=-20938.663 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=19.314 | | E(COUP)=0.000 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)=114.820 E(kin)=23.305 temperature=1.627 | | Etotal =95.895 grad(E)=0.413 E(BOND)=25.897 E(ANGL)=17.203 | | E(DIHE)=7.334 E(IMPR)=4.669 E(VDW )=60.000 E(ELEC)=121.778 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=1.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14950.552 E(kin)=1088.594 temperature=75.989 | | Etotal =-16039.146 grad(E)=13.895 E(BOND)=805.414 E(ANGL)=433.258 | | E(DIHE)=2236.414 E(IMPR)=138.475 E(VDW )=1297.190 E(ELEC)=-20970.810 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=17.112 | | E(COUP)=0.000 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)=-14947.828 E(kin)=1074.985 temperature=75.039 | | Etotal =-16022.813 grad(E)=14.037 E(BOND)=809.291 E(ANGL)=444.012 | | E(DIHE)=2234.251 E(IMPR)=131.177 E(VDW )=1331.723 E(ELEC)=-20999.692 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 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)=3.444 E(kin)=8.647 temperature=0.604 | | Etotal =9.210 grad(E)=0.158 E(BOND)=24.059 E(ANGL)=7.129 | | E(DIHE)=2.157 E(IMPR)=3.322 E(VDW )=15.939 E(ELEC)=24.984 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.981 | | E(COUP)=0.000 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)=-14874.002 E(kin)=1090.760 temperature=76.140 | | Etotal =-15964.762 grad(E)=14.278 E(BOND)=816.810 E(ANGL)=455.506 | | E(DIHE)=2234.604 E(IMPR)=134.226 E(VDW )=1327.415 E(ELEC)=-20959.006 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=19.999 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.323 E(kin)=22.614 temperature=1.579 | | Etotal =88.565 grad(E)=0.389 E(BOND)=25.852 E(ANGL)=16.742 | | E(DIHE)=6.121 E(IMPR)=4.781 E(VDW )=49.940 E(ELEC)=104.510 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=2.302 | | E(COUP)=0.000 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 635864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14936.506 E(kin)=1068.497 temperature=74.586 | | Etotal =-16005.003 grad(E)=14.291 E(BOND)=828.090 E(ANGL)=449.086 | | E(DIHE)=2239.367 E(IMPR)=137.361 E(VDW )=1267.396 E(ELEC)=-20952.769 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=21.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14944.629 E(kin)=1072.677 temperature=74.878 | | Etotal =-16017.307 grad(E)=14.038 E(BOND)=806.239 E(ANGL)=450.669 | | E(DIHE)=2237.784 E(IMPR)=133.989 E(VDW )=1264.922 E(ELEC)=-20935.880 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=20.227 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.079 E(kin)=9.012 temperature=0.629 | | Etotal =12.413 grad(E)=0.144 E(BOND)=23.508 E(ANGL)=7.499 | | E(DIHE)=1.918 E(IMPR)=5.875 E(VDW )=9.879 E(ELEC)=22.165 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14891.659 E(kin)=1086.239 temperature=75.825 | | Etotal =-15977.898 grad(E)=14.218 E(BOND)=814.167 E(ANGL)=454.297 | | E(DIHE)=2235.399 E(IMPR)=134.167 E(VDW )=1311.791 E(ELEC)=-20953.225 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=20.056 | | E(COUP)=0.000 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)=97.952 E(kin)=21.568 temperature=1.506 | | Etotal =80.244 grad(E)=0.359 E(BOND)=25.697 E(ANGL)=15.122 | | E(DIHE)=5.561 E(IMPR)=5.078 E(VDW )=51.256 E(ELEC)=91.733 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=2.137 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00882 0.00456 0.00714 ang. mom. [amu A/ps] : -29808.47166 -15588.25048 20351.85822 kin. ener. [Kcal/mol] : 0.04299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-15291.767 E(kin)=713.236 temperature=49.787 | | Etotal =-16005.003 grad(E)=14.291 E(BOND)=828.090 E(ANGL)=449.086 | | E(DIHE)=2239.367 E(IMPR)=137.361 E(VDW )=1267.396 E(ELEC)=-20952.769 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=21.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15670.957 E(kin)=736.406 temperature=51.405 | | Etotal =-16407.362 grad(E)=11.623 E(BOND)=733.071 E(ANGL)=367.520 | | E(DIHE)=2232.588 E(IMPR)=118.018 E(VDW )=1341.188 E(ELEC)=-21223.912 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=20.373 | | E(COUP)=0.000 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)=-15532.348 E(kin)=762.512 temperature=53.227 | | Etotal =-16294.860 grad(E)=12.217 E(BOND)=739.317 E(ANGL)=392.416 | | E(DIHE)=2233.989 E(IMPR)=120.999 E(VDW )=1272.207 E(ELEC)=-21077.350 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=19.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.756 E(kin)=26.848 temperature=1.874 | | Etotal =94.405 grad(E)=0.542 E(BOND)=20.831 E(ANGL)=18.203 | | E(DIHE)=1.971 E(IMPR)=7.148 E(VDW )=25.801 E(ELEC)=76.619 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=1.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15719.758 E(kin)=717.445 temperature=50.081 | | Etotal =-16437.203 grad(E)=11.392 E(BOND)=742.705 E(ANGL)=361.544 | | E(DIHE)=2225.737 E(IMPR)=107.256 E(VDW )=1417.864 E(ELEC)=-21318.079 | | E(HARM)=0.000 E(CDIH)=4.820 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)=-15704.200 E(kin)=721.622 temperature=50.373 | | Etotal =-16425.821 grad(E)=11.557 E(BOND)=725.274 E(ANGL)=363.125 | | E(DIHE)=2229.025 E(IMPR)=112.834 E(VDW )=1377.223 E(ELEC)=-21258.337 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=20.899 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.001 E(kin)=9.292 temperature=0.649 | | Etotal =13.832 grad(E)=0.190 E(BOND)=12.506 E(ANGL)=8.577 | | E(DIHE)=3.035 E(IMPR)=4.378 E(VDW )=15.932 E(ELEC)=22.539 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.738 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15618.274 E(kin)=742.067 temperature=51.800 | | Etotal =-16360.341 grad(E)=11.887 E(BOND)=732.295 E(ANGL)=377.771 | | E(DIHE)=2231.507 E(IMPR)=116.916 E(VDW )=1324.715 E(ELEC)=-21167.843 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=19.994 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.599 E(kin)=28.663 temperature=2.001 | | Etotal =94.019 grad(E)=0.524 E(BOND)=18.559 E(ANGL)=20.419 | | E(DIHE)=3.565 E(IMPR)=7.197 E(VDW )=56.718 E(ELEC)=106.669 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.862 | | 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 638050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15722.800 E(kin)=728.998 temperature=50.888 | | Etotal =-16451.798 grad(E)=11.347 E(BOND)=736.407 E(ANGL)=359.428 | | E(DIHE)=2222.996 E(IMPR)=113.649 E(VDW )=1427.469 E(ELEC)=-21333.934 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=17.513 | | E(COUP)=0.000 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)=-15718.628 E(kin)=716.968 temperature=50.048 | | Etotal =-16435.596 grad(E)=11.517 E(BOND)=725.757 E(ANGL)=369.366 | | E(DIHE)=2222.401 E(IMPR)=114.111 E(VDW )=1420.782 E(ELEC)=-21312.631 | | E(HARM)=0.000 E(CDIH)=5.134 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.191 E(kin)=6.272 temperature=0.438 | | Etotal =6.461 grad(E)=0.098 E(BOND)=10.922 E(ANGL)=4.190 | | E(DIHE)=1.957 E(IMPR)=3.353 E(VDW )=6.399 E(ELEC)=14.036 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15651.725 E(kin)=733.701 temperature=51.216 | | Etotal =-16385.426 grad(E)=11.764 E(BOND)=730.116 E(ANGL)=374.969 | | E(DIHE)=2228.471 E(IMPR)=115.981 E(VDW )=1356.737 E(ELEC)=-21216.106 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=19.824 | | E(COUP)=0.000 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)=107.781 E(kin)=26.473 temperature=1.848 | | Etotal =84.649 grad(E)=0.465 E(BOND)=16.700 E(ANGL)=17.307 | | E(DIHE)=5.308 E(IMPR)=6.327 E(VDW )=64.878 E(ELEC)=110.949 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.737 | | 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 639154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15697.245 E(kin)=702.773 temperature=49.057 | | Etotal =-16400.018 grad(E)=11.824 E(BOND)=745.353 E(ANGL)=390.256 | | E(DIHE)=2234.958 E(IMPR)=116.390 E(VDW )=1334.177 E(ELEC)=-21244.857 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=19.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15712.368 E(kin)=712.815 temperature=49.758 | | Etotal =-16425.183 grad(E)=11.550 E(BOND)=722.410 E(ANGL)=373.737 | | E(DIHE)=2235.157 E(IMPR)=113.704 E(VDW )=1367.537 E(ELEC)=-21261.247 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=18.012 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.826 E(kin)=5.939 temperature=0.415 | | Etotal =9.539 grad(E)=0.106 E(BOND)=13.188 E(ANGL)=7.652 | | E(DIHE)=4.130 E(IMPR)=2.926 E(VDW )=28.890 E(ELEC)=31.311 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.270 | | E(COUP)=0.000 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)=-15666.886 E(kin)=728.479 temperature=50.851 | | Etotal =-16395.365 grad(E)=11.710 E(BOND)=728.189 E(ANGL)=374.661 | | E(DIHE)=2230.143 E(IMPR)=115.412 E(VDW )=1359.437 E(ELEC)=-21227.391 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=19.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.025 E(kin)=24.824 temperature=1.733 | | Etotal =75.454 grad(E)=0.417 E(BOND)=16.242 E(ANGL)=15.478 | | E(DIHE)=5.812 E(IMPR)=5.756 E(VDW )=58.201 E(ELEC)=99.295 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 velocity [A/ps] : -0.00531 0.00032 -0.01595 ang. mom. [amu A/ps] : -20283.90346 71511.77858 9517.97345 kin. ener. [Kcal/mol] : 0.08117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.14586 -8.63217 -3.44299 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)=-16041.245 E(kin)=358.773 temperature=25.044 | | Etotal =-16400.018 grad(E)=11.824 E(BOND)=745.353 E(ANGL)=390.256 | | E(DIHE)=2234.958 E(IMPR)=116.390 E(VDW )=1334.177 E(ELEC)=-21244.857 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=19.013 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16431.321 E(kin)=373.034 temperature=26.040 | | Etotal =-16804.355 grad(E)=8.120 E(BOND)=649.711 E(ANGL)=290.936 | | E(DIHE)=2223.896 E(IMPR)=94.826 E(VDW )=1404.981 E(ELEC)=-21489.027 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=16.118 | | E(COUP)=0.000 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)=-16295.309 E(kin)=405.537 temperature=28.308 | | Etotal =-16700.846 grad(E)=8.857 E(BOND)=646.897 E(ANGL)=311.020 | | E(DIHE)=2232.060 E(IMPR)=100.790 E(VDW )=1341.679 E(ELEC)=-21356.053 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=17.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.152 E(kin)=28.847 temperature=2.014 | | Etotal =93.404 grad(E)=0.737 E(BOND)=22.265 E(ANGL)=20.388 | | E(DIHE)=3.989 E(IMPR)=3.755 E(VDW )=28.268 E(ELEC)=75.278 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=0.872 | | E(COUP)=0.000 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 639830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16478.025 E(kin)=360.844 temperature=25.189 | | Etotal =-16838.869 grad(E)=7.716 E(BOND)=655.082 E(ANGL)=279.817 | | E(DIHE)=2224.795 E(IMPR)=89.128 E(VDW )=1470.436 E(ELEC)=-21580.208 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=18.255 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16459.158 E(kin)=363.385 temperature=25.366 | | Etotal =-16822.543 grad(E)=8.019 E(BOND)=634.751 E(ANGL)=287.118 | | E(DIHE)=2223.337 E(IMPR)=94.691 E(VDW )=1441.115 E(ELEC)=-21525.773 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=18.110 | | E(COUP)=0.000 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)=12.816 E(kin)=6.324 temperature=0.441 | | Etotal =12.926 grad(E)=0.248 E(BOND)=12.740 E(ANGL)=6.146 | | E(DIHE)=1.133 E(IMPR)=3.102 E(VDW )=18.746 E(ELEC)=29.819 | | E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=1.330 | | E(COUP)=0.000 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)=-16377.233 E(kin)=384.461 temperature=26.837 | | Etotal =-16761.694 grad(E)=8.438 E(BOND)=640.824 E(ANGL)=299.069 | | E(DIHE)=2227.698 E(IMPR)=97.740 E(VDW )=1391.397 E(ELEC)=-21440.913 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=17.775 | | E(COUP)=0.000 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)=116.859 E(kin)=29.669 temperature=2.071 | | Etotal =90.267 grad(E)=0.692 E(BOND)=19.129 E(ANGL)=19.224 | | E(DIHE)=5.256 E(IMPR)=4.600 E(VDW )=55.201 E(ELEC)=102.368 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=1.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16481.395 E(kin)=362.095 temperature=25.276 | | Etotal =-16843.490 grad(E)=7.871 E(BOND)=651.888 E(ANGL)=278.327 | | E(DIHE)=2226.899 E(IMPR)=91.814 E(VDW )=1427.149 E(ELEC)=-21541.824 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=18.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16482.425 E(kin)=358.729 temperature=25.041 | | Etotal =-16841.153 grad(E)=7.891 E(BOND)=633.783 E(ANGL)=280.906 | | E(DIHE)=2225.727 E(IMPR)=92.406 E(VDW )=1450.978 E(ELEC)=-21547.419 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=18.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.116 E(kin)=4.575 temperature=0.319 | | Etotal =4.681 grad(E)=0.157 E(BOND)=12.752 E(ANGL)=5.019 | | E(DIHE)=1.200 E(IMPR)=2.817 E(VDW )=10.502 E(ELEC)=14.239 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=1.079 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16412.297 E(kin)=375.883 temperature=26.238 | | Etotal =-16788.181 grad(E)=8.256 E(BOND)=638.477 E(ANGL)=293.015 | | E(DIHE)=2227.041 E(IMPR)=95.962 E(VDW )=1411.257 E(ELEC)=-21476.415 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=18.040 | | E(COUP)=0.000 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)=107.538 E(kin)=27.221 temperature=1.900 | | Etotal =82.719 grad(E)=0.627 E(BOND)=17.583 E(ANGL)=18.113 | | E(DIHE)=4.445 E(IMPR)=4.804 E(VDW )=53.451 E(ELEC)=97.849 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=1.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16463.864 E(kin)=349.836 temperature=24.420 | | Etotal =-16813.700 grad(E)=8.192 E(BOND)=655.068 E(ANGL)=291.253 | | E(DIHE)=2230.805 E(IMPR)=95.421 E(VDW )=1390.139 E(ELEC)=-21500.414 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=20.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16472.907 E(kin)=355.832 temperature=24.839 | | Etotal =-16828.740 grad(E)=7.939 E(BOND)=632.590 E(ANGL)=287.508 | | E(DIHE)=2227.648 E(IMPR)=95.317 E(VDW )=1398.150 E(ELEC)=-21492.959 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=19.001 | | 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)=6.488 E(kin)=4.041 temperature=0.282 | | Etotal =7.632 grad(E)=0.133 E(BOND)=13.568 E(ANGL)=3.549 | | E(DIHE)=1.471 E(IMPR)=2.781 E(VDW )=8.476 E(ELEC)=14.982 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16427.450 E(kin)=370.871 temperature=25.889 | | Etotal =-16798.320 grad(E)=8.177 E(BOND)=637.005 E(ANGL)=291.638 | | E(DIHE)=2227.193 E(IMPR)=95.801 E(VDW )=1407.981 E(ELEC)=-21480.551 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 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)=96.812 E(kin)=25.203 temperature=1.759 | | Etotal =73.857 grad(E)=0.564 E(BOND)=16.864 E(ANGL)=15.965 | | E(DIHE)=3.928 E(IMPR)=4.395 E(VDW )=46.829 E(ELEC)=85.372 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 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] : 26.14586 -8.63217 -3.44299 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= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16813.700 grad(E)=8.192 E(BOND)=655.068 E(ANGL)=291.253 | | E(DIHE)=2230.805 E(IMPR)=95.421 E(VDW )=1390.139 E(ELEC)=-21500.414 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=20.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16821.741 grad(E)=7.892 E(BOND)=651.154 E(ANGL)=287.920 | | E(DIHE)=2230.773 E(IMPR)=94.729 E(VDW )=1390.053 E(ELEC)=-21500.366 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=20.194 | | E(COUP)=0.000 E(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 =-16880.536 grad(E)=5.469 E(BOND)=621.116 E(ANGL)=263.959 | | E(DIHE)=2230.530 E(IMPR)=90.676 E(VDW )=1389.368 E(ELEC)=-21499.940 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=20.036 | | E(COUP)=0.000 E(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 =-16924.934 grad(E)=4.801 E(BOND)=589.737 E(ANGL)=248.410 | | E(DIHE)=2230.278 E(IMPR)=93.739 E(VDW )=1388.511 E(ELEC)=-21499.146 | | E(HARM)=0.000 E(CDIH)=3.788 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16936.837 grad(E)=7.669 E(BOND)=566.415 E(ANGL)=244.627 | | E(DIHE)=2229.467 E(IMPR)=108.311 E(VDW )=1387.205 E(ELEC)=-21496.098 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=19.355 | | 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= -0.0001 ----------------------- | Etotal =-16947.564 grad(E)=4.101 E(BOND)=573.579 E(ANGL)=245.423 | | E(DIHE)=2229.761 E(IMPR)=89.985 E(VDW )=1387.687 E(ELEC)=-21497.341 | | E(HARM)=0.000 E(CDIH)=3.831 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16972.088 grad(E)=2.437 E(BOND)=559.042 E(ANGL)=239.335 | | E(DIHE)=2229.462 E(IMPR)=85.490 E(VDW )=1386.662 E(ELEC)=-21495.153 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=19.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.669 grad(E)=2.729 E(BOND)=552.939 E(ANGL)=236.653 | | E(DIHE)=2229.259 E(IMPR)=85.832 E(VDW )=1385.853 E(ELEC)=-21493.086 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=19.013 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.988 grad(E)=4.358 E(BOND)=546.929 E(ANGL)=233.997 | | E(DIHE)=2228.726 E(IMPR)=89.239 E(VDW )=1384.303 E(ELEC)=-21492.544 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=18.724 | | E(COUP)=0.000 E(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 =-16989.241 grad(E)=2.797 E(BOND)=548.242 E(ANGL)=234.440 | | E(DIHE)=2228.867 E(IMPR)=84.625 E(VDW )=1384.785 E(ELEC)=-21492.720 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=18.815 | | E(COUP)=0.000 E(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 =-17000.954 grad(E)=2.187 E(BOND)=544.049 E(ANGL)=232.368 | | E(DIHE)=2228.206 E(IMPR)=83.002 E(VDW )=1383.067 E(ELEC)=-21493.761 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=18.569 | | E(COUP)=0.000 E(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 =-17001.572 grad(E)=2.699 E(BOND)=543.536 E(ANGL)=232.171 | | E(DIHE)=2228.036 E(IMPR)=84.128 E(VDW )=1382.601 E(ELEC)=-21494.061 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=18.502 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.221 grad(E)=2.227 E(BOND)=541.240 E(ANGL)=229.395 | | E(DIHE)=2227.347 E(IMPR)=82.485 E(VDW )=1380.081 E(ELEC)=-21497.386 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17015.719 grad(E)=2.670 E(BOND)=541.389 E(ANGL)=229.175 | | E(DIHE)=2227.223 E(IMPR)=83.558 E(VDW )=1379.550 E(ELEC)=-21498.150 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=18.088 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17024.658 grad(E)=3.241 E(BOND)=542.395 E(ANGL)=227.009 | | E(DIHE)=2227.178 E(IMPR)=85.450 E(VDW )=1376.508 E(ELEC)=-21504.481 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=17.757 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17025.943 grad(E)=2.287 E(BOND)=541.405 E(ANGL)=227.098 | | E(DIHE)=2227.175 E(IMPR)=82.643 E(VDW )=1377.240 E(ELEC)=-21502.833 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=17.837 | | E(COUP)=0.000 E(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 =-17036.845 grad(E)=1.694 E(BOND)=541.599 E(ANGL)=224.649 | | E(DIHE)=2226.911 E(IMPR)=81.381 E(VDW )=1375.778 E(ELEC)=-21508.425 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=17.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.681 grad(E)=2.451 E(BOND)=543.742 E(ANGL)=223.780 | | E(DIHE)=2226.830 E(IMPR)=83.021 E(VDW )=1374.752 E(ELEC)=-21513.052 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=17.672 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17052.306 grad(E)=2.948 E(BOND)=546.711 E(ANGL)=223.015 | | E(DIHE)=2225.909 E(IMPR)=84.369 E(VDW )=1373.014 E(ELEC)=-21526.565 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=17.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.389 grad(E)=2.721 E(BOND)=546.252 E(ANGL)=222.887 | | E(DIHE)=2225.962 E(IMPR)=83.721 E(VDW )=1373.110 E(ELEC)=-21525.557 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=17.651 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.227 grad(E)=3.589 E(BOND)=551.379 E(ANGL)=223.704 | | E(DIHE)=2225.938 E(IMPR)=85.645 E(VDW )=1372.403 E(ELEC)=-21539.555 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=17.704 | | E(COUP)=0.000 E(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 =-17061.083 grad(E)=2.299 E(BOND)=548.959 E(ANGL)=223.055 | | E(DIHE)=2225.915 E(IMPR)=82.368 E(VDW )=1372.524 E(ELEC)=-21535.144 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=17.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.488 grad(E)=1.376 E(BOND)=550.702 E(ANGL)=222.208 | | E(DIHE)=2225.896 E(IMPR)=80.294 E(VDW )=1372.240 E(ELEC)=-21542.056 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=17.707 | | E(COUP)=0.000 E(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 =-17070.689 grad(E)=1.717 E(BOND)=552.812 E(ANGL)=222.287 | | E(DIHE)=2225.931 E(IMPR)=80.667 E(VDW )=1372.195 E(ELEC)=-21545.825 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=17.725 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.860 grad(E)=2.457 E(BOND)=553.267 E(ANGL)=221.308 | | E(DIHE)=2225.868 E(IMPR)=81.470 E(VDW )=1372.199 E(ELEC)=-21550.170 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=17.750 | | E(COUP)=0.000 E(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 =-17075.075 grad(E)=1.987 E(BOND)=553.009 E(ANGL)=221.382 | | E(DIHE)=2225.876 E(IMPR)=80.653 E(VDW )=1372.182 E(ELEC)=-21549.384 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=17.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.468 grad(E)=1.411 E(BOND)=552.354 E(ANGL)=220.547 | | E(DIHE)=2225.864 E(IMPR)=79.524 E(VDW )=1372.277 E(ELEC)=-21552.212 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=17.778 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.768 grad(E)=1.732 E(BOND)=552.467 E(ANGL)=220.478 | | E(DIHE)=2225.872 E(IMPR)=79.955 E(VDW )=1372.336 E(ELEC)=-21553.051 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=17.789 | | E(COUP)=0.000 E(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 =-17087.313 grad(E)=1.241 E(BOND)=550.074 E(ANGL)=219.839 | | E(DIHE)=2225.772 E(IMPR)=79.044 E(VDW )=1372.419 E(ELEC)=-21555.715 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=17.851 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.639 grad(E)=1.780 E(BOND)=548.891 E(ANGL)=220.168 | | E(DIHE)=2225.708 E(IMPR)=80.022 E(VDW )=1372.693 E(ELEC)=-21558.491 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=17.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-17095.070 grad(E)=2.418 E(BOND)=545.754 E(ANGL)=220.901 | | E(DIHE)=2225.587 E(IMPR)=81.607 E(VDW )=1373.525 E(ELEC)=-21564.033 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=18.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17096.031 grad(E)=1.670 E(BOND)=545.968 E(ANGL)=220.347 | | E(DIHE)=2225.605 E(IMPR)=79.812 E(VDW )=1373.214 E(ELEC)=-21562.493 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=18.056 | | E(COUP)=0.000 E(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 =-17098.796 grad(E)=2.368 E(BOND)=544.291 E(ANGL)=220.231 | | E(DIHE)=2225.488 E(IMPR)=81.196 E(VDW )=1373.889 E(ELEC)=-21565.573 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=18.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17099.760 grad(E)=1.466 E(BOND)=544.440 E(ANGL)=220.052 | | E(DIHE)=2225.519 E(IMPR)=79.527 E(VDW )=1373.624 E(ELEC)=-21564.538 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=18.168 | | E(COUP)=0.000 E(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 =-17103.324 grad(E)=1.201 E(BOND)=543.145 E(ANGL)=219.430 | | E(DIHE)=2225.591 E(IMPR)=78.977 E(VDW )=1373.937 E(ELEC)=-21566.123 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 E(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 =-17103.541 grad(E)=1.511 E(BOND)=542.929 E(ANGL)=219.362 | | E(DIHE)=2225.619 E(IMPR)=79.358 E(VDW )=1374.054 E(ELEC)=-21566.619 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=18.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.482 grad(E)=1.705 E(BOND)=541.870 E(ANGL)=218.323 | | E(DIHE)=2225.692 E(IMPR)=79.692 E(VDW )=1374.652 E(ELEC)=-21569.631 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=18.474 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17107.489 grad(E)=1.779 E(BOND)=541.855 E(ANGL)=218.297 | | E(DIHE)=2225.696 E(IMPR)=79.816 E(VDW )=1374.682 E(ELEC)=-21569.764 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=18.482 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.270 grad(E)=1.223 E(BOND)=542.023 E(ANGL)=217.525 | | E(DIHE)=2225.493 E(IMPR)=79.181 E(VDW )=1375.521 E(ELEC)=-21574.106 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=18.639 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17112.492 grad(E)=1.475 E(BOND)=542.314 E(ANGL)=217.506 | | E(DIHE)=2225.446 E(IMPR)=79.579 E(VDW )=1375.779 E(ELEC)=-21575.259 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=18.683 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.243 grad(E)=1.514 E(BOND)=543.328 E(ANGL)=216.905 | | E(DIHE)=2225.299 E(IMPR)=79.844 E(VDW )=1376.816 E(ELEC)=-21580.626 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=18.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17116.273 grad(E)=1.656 E(BOND)=543.496 E(ANGL)=216.889 | | E(DIHE)=2225.287 E(IMPR)=80.083 E(VDW )=1376.927 E(ELEC)=-21581.152 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=18.775 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17120.399 grad(E)=1.239 E(BOND)=545.429 E(ANGL)=216.568 | | E(DIHE)=2225.395 E(IMPR)=79.564 E(VDW )=1378.152 E(ELEC)=-21587.717 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=18.850 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17120.434 grad(E)=1.353 E(BOND)=545.723 E(ANGL)=216.597 | | E(DIHE)=2225.407 E(IMPR)=79.714 E(VDW )=1378.287 E(ELEC)=-21588.374 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=18.859 | | E(COUP)=0.000 E(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 =-17124.092 grad(E)=1.004 E(BOND)=546.591 E(ANGL)=215.950 | | E(DIHE)=2225.424 E(IMPR)=79.319 E(VDW )=1379.259 E(ELEC)=-21592.818 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=18.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17124.495 grad(E)=1.328 E(BOND)=547.335 E(ANGL)=215.856 | | E(DIHE)=2225.455 E(IMPR)=79.789 E(VDW )=1379.749 E(ELEC)=-21594.853 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=18.870 | | E(COUP)=0.000 E(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 =-17127.658 grad(E)=1.712 E(BOND)=548.991 E(ANGL)=215.618 | | E(DIHE)=2225.147 E(IMPR)=79.708 E(VDW )=1381.462 E(ELEC)=-21600.668 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=18.764 | | E(COUP)=0.000 E(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 =-17127.779 grad(E)=1.420 E(BOND)=548.567 E(ANGL)=215.560 | | E(DIHE)=2225.192 E(IMPR)=79.373 E(VDW )=1381.169 E(ELEC)=-21599.736 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=18.780 | | E(COUP)=0.000 E(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 =-17130.082 grad(E)=1.569 E(BOND)=550.211 E(ANGL)=215.485 | | E(DIHE)=2225.072 E(IMPR)=79.223 E(VDW )=1382.861 E(ELEC)=-21604.885 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=18.625 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.307 grad(E)=1.164 E(BOND)=549.701 E(ANGL)=215.411 | | E(DIHE)=2225.092 E(IMPR)=78.757 E(VDW )=1382.455 E(ELEC)=-21603.705 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=18.660 | | E(COUP)=0.000 E(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 =-17132.893 grad(E)=0.833 E(BOND)=549.910 E(ANGL)=215.303 | | E(DIHE)=2225.104 E(IMPR)=78.120 E(VDW )=1383.369 E(ELEC)=-21606.544 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=18.544 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-17133.835 grad(E)=1.195 E(BOND)=550.762 E(ANGL)=215.572 | | E(DIHE)=2225.140 E(IMPR)=78.141 E(VDW )=1384.404 E(ELEC)=-21609.570 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=18.425 | | E(COUP)=0.000 E(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 =-17136.135 grad(E)=2.096 E(BOND)=549.955 E(ANGL)=215.475 | | E(DIHE)=2225.027 E(IMPR)=79.478 E(VDW )=1386.622 E(ELEC)=-21614.182 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=18.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17136.452 grad(E)=1.524 E(BOND)=550.002 E(ANGL)=215.391 | | E(DIHE)=2225.052 E(IMPR)=78.528 E(VDW )=1386.027 E(ELEC)=-21612.995 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(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 =-17139.366 grad(E)=1.006 E(BOND)=548.765 E(ANGL)=215.338 | | E(DIHE)=2224.812 E(IMPR)=78.170 E(VDW )=1387.834 E(ELEC)=-21615.705 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=18.232 | | E(COUP)=0.000 E(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 =-17139.403 grad(E)=1.117 E(BOND)=548.693 E(ANGL)=215.386 | | E(DIHE)=2224.784 E(IMPR)=78.301 E(VDW )=1388.074 E(ELEC)=-21616.049 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=18.223 | | E(COUP)=0.000 E(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 =-17141.340 grad(E)=0.911 E(BOND)=547.271 E(ANGL)=215.325 | | E(DIHE)=2224.624 E(IMPR)=78.256 E(VDW )=1389.174 E(ELEC)=-21617.337 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=18.170 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17141.441 grad(E)=1.127 E(BOND)=546.958 E(ANGL)=215.363 | | E(DIHE)=2224.582 E(IMPR)=78.531 E(VDW )=1389.498 E(ELEC)=-21617.704 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=18.155 | | E(COUP)=0.000 E(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 =-17143.440 grad(E)=0.944 E(BOND)=545.712 E(ANGL)=215.506 | | E(DIHE)=2224.695 E(IMPR)=78.310 E(VDW )=1391.012 E(ELEC)=-21619.952 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=18.088 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17143.441 grad(E)=0.926 E(BOND)=545.725 E(ANGL)=215.498 | | E(DIHE)=2224.692 E(IMPR)=78.293 E(VDW )=1390.983 E(ELEC)=-21619.910 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=18.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.313 grad(E)=0.702 E(BOND)=545.493 E(ANGL)=215.502 | | E(DIHE)=2224.673 E(IMPR)=77.975 E(VDW )=1392.112 E(ELEC)=-21622.340 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=18.069 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17145.640 grad(E)=0.984 E(BOND)=545.589 E(ANGL)=215.654 | | E(DIHE)=2224.674 E(IMPR)=78.192 E(VDW )=1392.842 E(ELEC)=-21623.862 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=18.057 | | E(COUP)=0.000 E(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 =-17147.591 grad(E)=1.330 E(BOND)=546.023 E(ANGL)=215.611 | | E(DIHE)=2224.637 E(IMPR)=78.245 E(VDW )=1394.841 E(ELEC)=-21628.280 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=18.072 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.616 grad(E)=1.190 E(BOND)=545.929 E(ANGL)=215.583 | | E(DIHE)=2224.639 E(IMPR)=78.107 E(VDW )=1394.632 E(ELEC)=-21627.830 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=18.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.518 grad(E)=1.032 E(BOND)=546.438 E(ANGL)=215.237 | | E(DIHE)=2224.626 E(IMPR)=77.840 E(VDW )=1396.593 E(ELEC)=-21631.619 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=18.090 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.521 grad(E)=0.994 E(BOND)=546.407 E(ANGL)=215.240 | | E(DIHE)=2224.626 E(IMPR)=77.804 E(VDW )=1396.521 E(ELEC)=-21631.484 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=18.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.406 grad(E)=0.655 E(BOND)=546.539 E(ANGL)=214.596 | | E(DIHE)=2224.685 E(IMPR)=77.395 E(VDW )=1397.934 E(ELEC)=-21633.897 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=18.095 | | E(COUP)=0.000 E(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 =-17151.809 grad(E)=0.870 E(BOND)=546.960 E(ANGL)=214.331 | | E(DIHE)=2224.739 E(IMPR)=77.480 E(VDW )=1398.987 E(ELEC)=-21635.637 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=18.101 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17153.477 grad(E)=1.116 E(BOND)=548.030 E(ANGL)=213.880 | | E(DIHE)=2224.694 E(IMPR)=77.672 E(VDW )=1400.935 E(ELEC)=-21640.014 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=18.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.481 grad(E)=1.065 E(BOND)=547.964 E(ANGL)=213.889 | | E(DIHE)=2224.695 E(IMPR)=77.617 E(VDW )=1400.846 E(ELEC)=-21639.818 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=18.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.921 grad(E)=1.090 E(BOND)=549.301 E(ANGL)=213.852 | | E(DIHE)=2224.543 E(IMPR)=77.765 E(VDW )=1402.768 E(ELEC)=-21644.481 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=18.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.949 grad(E)=0.949 E(BOND)=549.099 E(ANGL)=213.831 | | E(DIHE)=2224.561 E(IMPR)=77.617 E(VDW )=1402.530 E(ELEC)=-21643.916 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=18.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.394 grad(E)=0.805 E(BOND)=549.559 E(ANGL)=213.744 | | E(DIHE)=2224.506 E(IMPR)=77.438 E(VDW )=1403.957 E(ELEC)=-21646.906 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=18.090 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.485 grad(E)=1.019 E(BOND)=549.785 E(ANGL)=213.765 | | E(DIHE)=2224.490 E(IMPR)=77.613 E(VDW )=1404.426 E(ELEC)=-21647.864 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=18.086 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.919 grad(E)=0.923 E(BOND)=549.997 E(ANGL)=213.630 | | E(DIHE)=2224.557 E(IMPR)=77.226 E(VDW )=1406.399 E(ELEC)=-21650.976 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=18.056 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17157.925 grad(E)=0.863 E(BOND)=549.963 E(ANGL)=213.626 | | E(DIHE)=2224.552 E(IMPR)=77.190 E(VDW )=1406.274 E(ELEC)=-21650.783 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=18.058 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.377 grad(E)=0.627 E(BOND)=549.436 E(ANGL)=213.358 | | E(DIHE)=2224.589 E(IMPR)=76.738 E(VDW )=1407.692 E(ELEC)=-21652.400 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17159.651 grad(E)=0.872 E(BOND)=549.276 E(ANGL)=213.301 | | E(DIHE)=2224.619 E(IMPR)=76.781 E(VDW )=1408.654 E(ELEC)=-21653.467 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=18.010 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17160.844 grad(E)=1.231 E(BOND)=548.773 E(ANGL)=213.008 | | E(DIHE)=2224.483 E(IMPR)=77.151 E(VDW )=1411.230 E(ELEC)=-21656.688 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=18.006 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17160.970 grad(E)=0.918 E(BOND)=548.808 E(ANGL)=213.018 | | E(DIHE)=2224.512 E(IMPR)=76.818 E(VDW )=1410.611 E(ELEC)=-21655.930 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=18.006 | | E(COUP)=0.000 E(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 =-17162.167 grad(E)=0.847 E(BOND)=548.505 E(ANGL)=212.971 | | E(DIHE)=2224.475 E(IMPR)=76.851 E(VDW )=1412.586 E(ELEC)=-21658.789 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=18.025 | | E(COUP)=0.000 E(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 =-17162.177 grad(E)=0.771 E(BOND)=548.507 E(ANGL)=212.959 | | E(DIHE)=2224.477 E(IMPR)=76.780 E(VDW )=1412.416 E(ELEC)=-21658.547 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=18.023 | | E(COUP)=0.000 E(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 =-17163.332 grad(E)=0.564 E(BOND)=548.112 E(ANGL)=212.973 | | E(DIHE)=2224.522 E(IMPR)=76.611 E(VDW )=1413.691 E(ELEC)=-21660.506 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=18.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17163.508 grad(E)=0.768 E(BOND)=548.017 E(ANGL)=213.062 | | E(DIHE)=2224.553 E(IMPR)=76.763 E(VDW )=1414.434 E(ELEC)=-21661.625 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=18.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17164.488 grad(E)=1.200 E(BOND)=547.428 E(ANGL)=213.135 | | E(DIHE)=2224.491 E(IMPR)=76.998 E(VDW )=1416.484 E(ELEC)=-21664.388 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=18.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17164.558 grad(E)=0.941 E(BOND)=547.492 E(ANGL)=213.087 | | E(DIHE)=2224.502 E(IMPR)=76.778 E(VDW )=1416.056 E(ELEC)=-21663.821 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=18.109 | | E(COUP)=0.000 E(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 =-17165.718 grad(E)=0.676 E(BOND)=547.154 E(ANGL)=213.160 | | E(DIHE)=2224.393 E(IMPR)=76.467 E(VDW )=1417.761 E(ELEC)=-21666.052 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=18.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.731 grad(E)=0.748 E(BOND)=547.140 E(ANGL)=213.187 | | E(DIHE)=2224.382 E(IMPR)=76.504 E(VDW )=1417.964 E(ELEC)=-21666.312 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=18.148 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.809 grad(E)=0.589 E(BOND)=547.199 E(ANGL)=213.155 | | E(DIHE)=2224.304 E(IMPR)=76.281 E(VDW )=1419.199 E(ELEC)=-21668.364 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=18.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.104 grad(E)=0.885 E(BOND)=547.433 E(ANGL)=213.242 | | E(DIHE)=2224.244 E(IMPR)=76.392 E(VDW )=1420.286 E(ELEC)=-21670.135 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=18.182 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.811 grad(E)=1.227 E(BOND)=548.492 E(ANGL)=213.408 | | E(DIHE)=2224.107 E(IMPR)=76.618 E(VDW )=1422.696 E(ELEC)=-21674.543 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=18.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17168.029 grad(E)=0.774 E(BOND)=548.078 E(ANGL)=213.307 | | E(DIHE)=2224.150 E(IMPR)=76.224 E(VDW )=1421.899 E(ELEC)=-21673.105 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=18.188 | | E(COUP)=0.000 E(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 =-17169.061 grad(E)=0.529 E(BOND)=548.622 E(ANGL)=213.247 | | E(DIHE)=2224.069 E(IMPR)=76.081 E(VDW )=1423.109 E(ELEC)=-21675.571 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=18.175 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17169.337 grad(E)=0.725 E(BOND)=549.274 E(ANGL)=213.323 | | E(DIHE)=2224.007 E(IMPR)=76.208 E(VDW )=1424.155 E(ELEC)=-21677.662 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=18.165 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17170.206 grad(E)=0.973 E(BOND)=550.072 E(ANGL)=212.857 | | E(DIHE)=2224.071 E(IMPR)=76.682 E(VDW )=1426.005 E(ELEC)=-21681.249 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=18.139 | | E(COUP)=0.000 E(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 =-17170.260 grad(E)=0.772 E(BOND)=549.873 E(ANGL)=212.922 | | E(DIHE)=2224.057 E(IMPR)=76.446 E(VDW )=1425.641 E(ELEC)=-21680.555 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=18.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.351 grad(E)=0.612 E(BOND)=550.083 E(ANGL)=212.401 | | E(DIHE)=2224.010 E(IMPR)=76.618 E(VDW )=1427.098 E(ELEC)=-21682.930 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=18.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.388 grad(E)=0.729 E(BOND)=550.183 E(ANGL)=212.321 | | E(DIHE)=2224.001 E(IMPR)=76.760 E(VDW )=1427.427 E(ELEC)=-21683.457 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=18.122 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17172.526 grad(E)=0.712 E(BOND)=550.077 E(ANGL)=212.134 | | E(DIHE)=2224.029 E(IMPR)=76.626 E(VDW )=1429.138 E(ELEC)=-21685.889 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=18.123 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17172.547 grad(E)=0.815 E(BOND)=550.099 E(ANGL)=212.130 | | E(DIHE)=2224.035 E(IMPR)=76.690 E(VDW )=1429.410 E(ELEC)=-21686.267 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=18.124 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.146 grad(E)=1.219 E(BOND)=550.107 E(ANGL)=212.300 | | E(DIHE)=2224.093 E(IMPR)=76.948 E(VDW )=1431.432 E(ELEC)=-21689.377 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=18.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17173.329 grad(E)=0.777 E(BOND)=550.043 E(ANGL)=212.204 | | E(DIHE)=2224.073 E(IMPR)=76.600 E(VDW )=1430.765 E(ELEC)=-21688.365 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=18.145 | | E(COUP)=0.000 E(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 =-17174.262 grad(E)=0.486 E(BOND)=549.948 E(ANGL)=212.315 | | E(DIHE)=2224.067 E(IMPR)=76.427 E(VDW )=1431.975 E(ELEC)=-21690.378 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=18.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17174.364 grad(E)=0.613 E(BOND)=549.994 E(ANGL)=212.422 | | E(DIHE)=2224.067 E(IMPR)=76.512 E(VDW )=1432.537 E(ELEC)=-21691.297 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=18.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.209 grad(E)=0.533 E(BOND)=549.606 E(ANGL)=212.292 | | E(DIHE)=2224.058 E(IMPR)=76.408 E(VDW )=1433.573 E(ELEC)=-21692.644 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=18.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17175.302 grad(E)=0.725 E(BOND)=549.520 E(ANGL)=212.288 | | E(DIHE)=2224.056 E(IMPR)=76.492 E(VDW )=1434.055 E(ELEC)=-21693.261 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=18.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17175.826 grad(E)=1.006 E(BOND)=548.960 E(ANGL)=212.050 | | E(DIHE)=2224.034 E(IMPR)=76.698 E(VDW )=1435.667 E(ELEC)=-21694.871 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=18.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.953 grad(E)=0.662 E(BOND)=549.086 E(ANGL)=212.092 | | E(DIHE)=2224.040 E(IMPR)=76.432 E(VDW )=1435.170 E(ELEC)=-21694.380 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=18.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.763 grad(E)=0.469 E(BOND)=548.646 E(ANGL)=211.772 | | E(DIHE)=2224.066 E(IMPR)=76.374 E(VDW )=1436.161 E(ELEC)=-21695.382 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=18.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.031 grad(E)=0.664 E(BOND)=548.397 E(ANGL)=211.572 | | E(DIHE)=2224.097 E(IMPR)=76.518 E(VDW )=1437.162 E(ELEC)=-21696.372 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=18.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17177.682 grad(E)=1.016 E(BOND)=548.560 E(ANGL)=211.624 | | E(DIHE)=2224.253 E(IMPR)=76.717 E(VDW )=1439.125 E(ELEC)=-21699.643 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=18.474 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17177.803 grad(E)=0.704 E(BOND)=548.459 E(ANGL)=211.570 | | E(DIHE)=2224.206 E(IMPR)=76.460 E(VDW )=1438.562 E(ELEC)=-21698.717 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=18.450 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17178.720 grad(E)=0.545 E(BOND)=548.838 E(ANGL)=211.837 | | E(DIHE)=2224.117 E(IMPR)=76.383 E(VDW )=1439.982 E(ELEC)=-21701.630 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=18.499 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17178.754 grad(E)=0.652 E(BOND)=548.975 E(ANGL)=211.934 | | E(DIHE)=2224.098 E(IMPR)=76.449 E(VDW )=1440.315 E(ELEC)=-21702.304 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=18.511 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17179.605 grad(E)=0.635 E(BOND)=549.362 E(ANGL)=211.964 | | E(DIHE)=2224.024 E(IMPR)=76.325 E(VDW )=1441.889 E(ELEC)=-21704.942 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=18.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.607 grad(E)=0.669 E(BOND)=549.394 E(ANGL)=211.972 | | E(DIHE)=2224.021 E(IMPR)=76.344 E(VDW )=1441.977 E(ELEC)=-21705.086 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=18.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17180.357 grad(E)=0.812 E(BOND)=549.682 E(ANGL)=211.663 | | E(DIHE)=2224.076 E(IMPR)=76.304 E(VDW )=1443.626 E(ELEC)=-21707.360 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=18.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17180.368 grad(E)=0.720 E(BOND)=549.630 E(ANGL)=211.682 | | E(DIHE)=2224.069 E(IMPR)=76.256 E(VDW )=1443.447 E(ELEC)=-21707.116 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=18.472 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17181.086 grad(E)=0.647 E(BOND)=550.145 E(ANGL)=211.245 | | E(DIHE)=2224.073 E(IMPR)=76.265 E(VDW )=1444.954 E(ELEC)=-21709.342 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=18.401 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17181.089 grad(E)=0.612 E(BOND)=550.109 E(ANGL)=211.263 | | E(DIHE)=2224.073 E(IMPR)=76.239 E(VDW )=1444.873 E(ELEC)=-21709.224 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=18.405 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17181.781 grad(E)=0.552 E(BOND)=550.628 E(ANGL)=211.065 | | E(DIHE)=2223.976 E(IMPR)=76.219 E(VDW )=1445.927 E(ELEC)=-21711.177 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=18.351 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17181.864 grad(E)=0.763 E(BOND)=550.945 E(ANGL)=211.012 | | E(DIHE)=2223.931 E(IMPR)=76.343 E(VDW )=1446.444 E(ELEC)=-21712.121 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=18.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17182.530 grad(E)=0.702 E(BOND)=551.857 E(ANGL)=211.084 | | E(DIHE)=2223.784 E(IMPR)=76.191 E(VDW )=1448.018 E(ELEC)=-21715.029 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=18.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.543 grad(E)=0.608 E(BOND)=551.726 E(ANGL)=211.063 | | E(DIHE)=2223.802 E(IMPR)=76.149 E(VDW )=1447.822 E(ELEC)=-21714.670 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=18.252 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.225 grad(E)=0.437 E(BOND)=551.774 E(ANGL)=211.041 | | E(DIHE)=2223.778 E(IMPR)=75.962 E(VDW )=1448.713 E(ELEC)=-21715.971 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=18.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17183.605 grad(E)=0.601 E(BOND)=552.082 E(ANGL)=211.153 | | E(DIHE)=2223.750 E(IMPR)=75.894 E(VDW )=1450.058 E(ELEC)=-21717.898 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=18.138 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17183.979 grad(E)=1.164 E(BOND)=551.487 E(ANGL)=211.192 | | E(DIHE)=2223.699 E(IMPR)=75.971 E(VDW )=1452.247 E(ELEC)=-21719.828 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-17184.240 grad(E)=0.670 E(BOND)=551.643 E(ANGL)=211.128 | | E(DIHE)=2223.717 E(IMPR)=75.673 E(VDW )=1451.384 E(ELEC)=-21719.077 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=18.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.913 grad(E)=0.540 E(BOND)=551.003 E(ANGL)=211.076 | | E(DIHE)=2223.653 E(IMPR)=75.394 E(VDW )=1452.783 E(ELEC)=-21720.097 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=18.053 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17184.915 grad(E)=0.572 E(BOND)=550.973 E(ANGL)=211.078 | | E(DIHE)=2223.649 E(IMPR)=75.398 E(VDW )=1452.871 E(ELEC)=-21720.159 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=18.051 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17185.549 grad(E)=0.480 E(BOND)=550.543 E(ANGL)=211.254 | | E(DIHE)=2223.619 E(IMPR)=75.258 E(VDW )=1453.929 E(ELEC)=-21721.394 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=18.022 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17185.609 grad(E)=0.635 E(BOND)=550.413 E(ANGL)=211.360 | | E(DIHE)=2223.609 E(IMPR)=75.313 E(VDW )=1454.372 E(ELEC)=-21721.904 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=18.010 | | E(COUP)=0.000 E(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 =-17186.231 grad(E)=0.673 E(BOND)=550.165 E(ANGL)=211.699 | | E(DIHE)=2223.559 E(IMPR)=75.407 E(VDW )=1455.871 E(ELEC)=-21724.067 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=17.951 | | E(COUP)=0.000 E(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 =-17186.238 grad(E)=0.607 E(BOND)=550.176 E(ANGL)=211.658 | | E(DIHE)=2223.563 E(IMPR)=75.358 E(VDW )=1455.730 E(ELEC)=-21723.866 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=17.957 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17186.932 grad(E)=0.477 E(BOND)=550.156 E(ANGL)=211.742 | | E(DIHE)=2223.548 E(IMPR)=75.267 E(VDW )=1456.934 E(ELEC)=-21725.639 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=17.897 | | E(COUP)=0.000 E(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 =-17186.966 grad(E)=0.582 E(BOND)=550.193 E(ANGL)=211.790 | | E(DIHE)=2223.545 E(IMPR)=75.323 E(VDW )=1457.264 E(ELEC)=-21726.118 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=17.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17187.506 grad(E)=0.842 E(BOND)=550.346 E(ANGL)=211.461 | | E(DIHE)=2223.513 E(IMPR)=75.529 E(VDW )=1458.574 E(ELEC)=-21727.932 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=17.821 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17187.527 grad(E)=0.700 E(BOND)=550.302 E(ANGL)=211.499 | | E(DIHE)=2223.518 E(IMPR)=75.426 E(VDW )=1458.360 E(ELEC)=-21727.640 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=17.831 | | E(COUP)=0.000 E(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 =-17188.163 grad(E)=0.479 E(BOND)=550.538 E(ANGL)=211.163 | | E(DIHE)=2223.492 E(IMPR)=75.404 E(VDW )=1459.452 E(ELEC)=-21729.202 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=17.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17188.175 grad(E)=0.542 E(BOND)=550.593 E(ANGL)=211.124 | | E(DIHE)=2223.489 E(IMPR)=75.451 E(VDW )=1459.622 E(ELEC)=-21729.442 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=17.774 | | E(COUP)=0.000 E(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 =-17188.758 grad(E)=0.374 E(BOND)=550.875 E(ANGL)=211.154 | | E(DIHE)=2223.480 E(IMPR)=75.324 E(VDW )=1460.346 E(ELEC)=-21730.888 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=17.746 | | E(COUP)=0.000 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 642532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.966 grad(E)=0.509 E(BOND)=551.311 E(ANGL)=211.274 | | E(DIHE)=2223.475 E(IMPR)=75.342 E(VDW )=1461.117 E(ELEC)=-21732.405 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=17.717 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17189.537 grad(E)=0.742 E(BOND)=552.105 E(ANGL)=211.587 | | E(DIHE)=2223.356 E(IMPR)=75.370 E(VDW )=1462.392 E(ELEC)=-21735.263 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=17.701 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17189.558 grad(E)=0.621 E(BOND)=551.955 E(ANGL)=211.520 | | E(DIHE)=2223.373 E(IMPR)=75.306 E(VDW )=1462.190 E(ELEC)=-21734.817 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=17.703 | | E(COUP)=0.000 E(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 =-17190.094 grad(E)=0.599 E(BOND)=552.486 E(ANGL)=211.599 | | E(DIHE)=2223.338 E(IMPR)=75.186 E(VDW )=1463.142 E(ELEC)=-21736.815 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=17.718 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17190.099 grad(E)=0.546 E(BOND)=552.429 E(ANGL)=211.585 | | E(DIHE)=2223.341 E(IMPR)=75.166 E(VDW )=1463.060 E(ELEC)=-21736.645 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=17.717 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17190.652 grad(E)=0.427 E(BOND)=552.337 E(ANGL)=211.333 | | E(DIHE)=2223.346 E(IMPR)=75.130 E(VDW )=1463.664 E(ELEC)=-21737.473 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=17.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17190.709 grad(E)=0.566 E(BOND)=552.344 E(ANGL)=211.254 | | E(DIHE)=2223.351 E(IMPR)=75.210 E(VDW )=1463.933 E(ELEC)=-21737.835 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=17.756 | | E(COUP)=0.000 E(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 =-17191.215 grad(E)=0.672 E(BOND)=552.037 E(ANGL)=210.985 | | E(DIHE)=2223.287 E(IMPR)=75.441 E(VDW )=1464.711 E(ELEC)=-21738.759 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=17.807 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.230 grad(E)=0.569 E(BOND)=552.063 E(ANGL)=211.012 | | E(DIHE)=2223.296 E(IMPR)=75.353 E(VDW )=1464.596 E(ELEC)=-21738.625 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=17.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17191.795 grad(E)=0.496 E(BOND)=551.838 E(ANGL)=210.950 | | E(DIHE)=2223.372 E(IMPR)=75.244 E(VDW )=1465.224 E(ELEC)=-21739.516 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=17.845 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.799 grad(E)=0.538 E(BOND)=551.829 E(ANGL)=210.952 | | E(DIHE)=2223.380 E(IMPR)=75.260 E(VDW )=1465.282 E(ELEC)=-21739.597 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=17.850 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17192.267 grad(E)=0.634 E(BOND)=551.707 E(ANGL)=210.983 | | E(DIHE)=2223.440 E(IMPR)=75.285 E(VDW )=1465.830 E(ELEC)=-21740.647 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=17.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.271 grad(E)=0.581 E(BOND)=551.708 E(ANGL)=210.975 | | E(DIHE)=2223.435 E(IMPR)=75.257 E(VDW )=1465.784 E(ELEC)=-21740.562 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=17.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.699 grad(E)=0.557 E(BOND)=551.521 E(ANGL)=210.925 | | E(DIHE)=2223.450 E(IMPR)=75.360 E(VDW )=1466.291 E(ELEC)=-21741.436 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=17.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.703 grad(E)=0.508 E(BOND)=551.530 E(ANGL)=210.925 | | E(DIHE)=2223.448 E(IMPR)=75.325 E(VDW )=1466.247 E(ELEC)=-21741.362 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=17.921 | | E(COUP)=0.000 E(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 =-17193.175 grad(E)=0.364 E(BOND)=551.179 E(ANGL)=210.784 | | E(DIHE)=2223.456 E(IMPR)=75.274 E(VDW )=1466.586 E(ELEC)=-21741.680 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=17.948 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17193.285 grad(E)=0.509 E(BOND)=550.986 E(ANGL)=210.725 | | E(DIHE)=2223.463 E(IMPR)=75.347 E(VDW )=1466.853 E(ELEC)=-21741.923 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=17.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17193.561 grad(E)=0.862 E(BOND)=550.534 E(ANGL)=210.742 | | E(DIHE)=2223.428 E(IMPR)=75.478 E(VDW )=1467.368 E(ELEC)=-21742.379 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=17.979 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17193.667 grad(E)=0.535 E(BOND)=550.655 E(ANGL)=210.713 | | E(DIHE)=2223.439 E(IMPR)=75.297 E(VDW )=1467.187 E(ELEC)=-21742.223 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=17.975 | | E(COUP)=0.000 E(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 =-17194.151 grad(E)=0.363 E(BOND)=550.579 E(ANGL)=210.790 | | E(DIHE)=2223.422 E(IMPR)=75.124 E(VDW )=1467.494 E(ELEC)=-21742.811 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=17.961 | | E(COUP)=0.000 E(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 =-17194.189 grad(E)=0.453 E(BOND)=550.593 E(ANGL)=210.846 | | E(DIHE)=2223.416 E(IMPR)=75.124 E(VDW )=1467.610 E(ELEC)=-21743.027 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=17.957 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17194.689 grad(E)=0.379 E(BOND)=550.953 E(ANGL)=210.951 | | E(DIHE)=2223.343 E(IMPR)=75.162 E(VDW )=1467.878 E(ELEC)=-21744.229 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=17.929 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17194.746 grad(E)=0.515 E(BOND)=551.177 E(ANGL)=211.035 | | E(DIHE)=2223.310 E(IMPR)=75.256 E(VDW )=1468.007 E(ELEC)=-21744.792 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17195.061 grad(E)=0.822 E(BOND)=551.863 E(ANGL)=211.124 | | E(DIHE)=2223.198 E(IMPR)=75.604 E(VDW )=1468.344 E(ELEC)=-21746.444 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=17.874 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17195.134 grad(E)=0.552 E(BOND)=551.627 E(ANGL)=211.078 | | E(DIHE)=2223.231 E(IMPR)=75.385 E(VDW )=1468.240 E(ELEC)=-21745.946 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=17.886 | | E(COUP)=0.000 E(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 =-17195.579 grad(E)=0.439 E(BOND)=551.926 E(ANGL)=210.967 | | E(DIHE)=2223.173 E(IMPR)=75.514 E(VDW )=1468.430 E(ELEC)=-21746.793 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=17.857 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17195.589 grad(E)=0.504 E(BOND)=551.992 E(ANGL)=210.958 | | E(DIHE)=2223.164 E(IMPR)=75.575 E(VDW )=1468.464 E(ELEC)=-21746.938 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=17.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.030 grad(E)=0.446 E(BOND)=552.041 E(ANGL)=210.690 | | E(DIHE)=2223.111 E(IMPR)=75.691 E(VDW )=1468.672 E(ELEC)=-21747.359 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=17.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.040 grad(E)=0.518 E(BOND)=552.066 E(ANGL)=210.651 | | E(DIHE)=2223.102 E(IMPR)=75.753 E(VDW )=1468.711 E(ELEC)=-21747.435 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=17.812 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.455 grad(E)=0.503 E(BOND)=552.082 E(ANGL)=210.408 | | E(DIHE)=2223.007 E(IMPR)=75.867 E(VDW )=1468.976 E(ELEC)=-21747.850 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=17.774 | | E(COUP)=0.000 E(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 =-17196.458 grad(E)=0.464 E(BOND)=552.074 E(ANGL)=210.421 | | E(DIHE)=2223.014 E(IMPR)=75.838 E(VDW )=1468.956 E(ELEC)=-21747.819 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=17.777 | | E(COUP)=0.000 E(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 =-17196.897 grad(E)=0.359 E(BOND)=552.061 E(ANGL)=210.425 | | E(DIHE)=2222.986 E(IMPR)=75.774 E(VDW )=1469.116 E(ELEC)=-21748.318 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=17.747 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17196.941 grad(E)=0.472 E(BOND)=552.096 E(ANGL)=210.455 | | E(DIHE)=2222.976 E(IMPR)=75.814 E(VDW )=1469.188 E(ELEC)=-21748.531 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=17.735 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17197.241 grad(E)=0.733 E(BOND)=552.025 E(ANGL)=210.719 | | E(DIHE)=2223.059 E(IMPR)=75.691 E(VDW )=1469.314 E(ELEC)=-21749.071 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=17.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17197.291 grad(E)=0.517 E(BOND)=552.021 E(ANGL)=210.631 | | E(DIHE)=2223.036 E(IMPR)=75.637 E(VDW )=1469.277 E(ELEC)=-21748.924 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=17.693 | | E(COUP)=0.000 E(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 =-17197.709 grad(E)=0.349 E(BOND)=551.817 E(ANGL)=210.756 | | E(DIHE)=2223.013 E(IMPR)=75.429 E(VDW )=1469.323 E(ELEC)=-21749.023 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=17.644 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17197.725 grad(E)=0.414 E(BOND)=551.792 E(ANGL)=210.801 | | E(DIHE)=2223.008 E(IMPR)=75.421 E(VDW )=1469.336 E(ELEC)=-21749.046 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=17.632 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.131 grad(E)=0.297 E(BOND)=551.400 E(ANGL)=210.625 | | E(DIHE)=2222.947 E(IMPR)=75.510 E(VDW )=1469.303 E(ELEC)=-21748.826 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=17.595 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-17198.239 grad(E)=0.420 E(BOND)=551.155 E(ANGL)=210.529 | | E(DIHE)=2222.898 E(IMPR)=75.662 E(VDW )=1469.281 E(ELEC)=-21748.636 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=17.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-17198.637 grad(E)=0.631 E(BOND)=550.915 E(ANGL)=210.367 | | E(DIHE)=2222.958 E(IMPR)=75.752 E(VDW )=1469.305 E(ELEC)=-21748.768 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=17.508 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17198.658 grad(E)=0.510 E(BOND)=550.936 E(ANGL)=210.380 | | E(DIHE)=2222.946 E(IMPR)=75.685 E(VDW )=1469.299 E(ELEC)=-21748.744 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=17.518 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17199.000 grad(E)=0.567 E(BOND)=551.047 E(ANGL)=210.385 | | E(DIHE)=2222.896 E(IMPR)=75.818 E(VDW )=1469.327 E(ELEC)=-21749.293 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=17.471 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.012 grad(E)=0.471 E(BOND)=551.017 E(ANGL)=210.375 | | E(DIHE)=2222.904 E(IMPR)=75.756 E(VDW )=1469.322 E(ELEC)=-21749.207 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=17.478 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17199.378 grad(E)=0.395 E(BOND)=551.199 E(ANGL)=210.416 | | E(DIHE)=2222.861 E(IMPR)=75.806 E(VDW )=1469.323 E(ELEC)=-21749.786 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=17.444 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17199.397 grad(E)=0.488 E(BOND)=551.270 E(ANGL)=210.441 | | E(DIHE)=2222.850 E(IMPR)=75.869 E(VDW )=1469.325 E(ELEC)=-21749.949 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=17.434 | | E(COUP)=0.000 E(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 =-17199.698 grad(E)=0.559 E(BOND)=551.485 E(ANGL)=210.444 | | E(DIHE)=2222.819 E(IMPR)=75.976 E(VDW )=1469.251 E(ELEC)=-21750.451 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=17.404 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17199.713 grad(E)=0.451 E(BOND)=551.433 E(ANGL)=210.434 | | E(DIHE)=2222.824 E(IMPR)=75.912 E(VDW )=1469.264 E(ELEC)=-21750.362 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=17.409 | | E(COUP)=0.000 E(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 =-17200.087 grad(E)=0.332 E(BOND)=551.411 E(ANGL)=210.288 | | E(DIHE)=2222.770 E(IMPR)=75.933 E(VDW )=1469.182 E(ELEC)=-21750.448 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=17.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17200.143 grad(E)=0.454 E(BOND)=551.441 E(ANGL)=210.233 | | E(DIHE)=2222.741 E(IMPR)=76.023 E(VDW )=1469.139 E(ELEC)=-21750.495 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=17.396 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17200.434 grad(E)=0.656 E(BOND)=551.641 E(ANGL)=210.066 | | E(DIHE)=2222.716 E(IMPR)=76.203 E(VDW )=1468.936 E(ELEC)=-21750.773 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=17.403 | | 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= -0.0001 ----------------------- | Etotal =-17200.466 grad(E)=0.487 E(BOND)=551.573 E(ANGL)=210.094 | | E(DIHE)=2222.722 E(IMPR)=76.094 E(VDW )=1468.984 E(ELEC)=-21750.707 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=17.401 | | E(COUP)=0.000 E(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 =-17200.835 grad(E)=0.370 E(BOND)=551.884 E(ANGL)=210.018 | | E(DIHE)=2222.718 E(IMPR)=76.102 E(VDW )=1468.785 E(ELEC)=-21751.115 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=17.409 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17200.842 grad(E)=0.422 E(BOND)=551.946 E(ANGL)=210.013 | | E(DIHE)=2222.718 E(IMPR)=76.132 E(VDW )=1468.754 E(ELEC)=-21751.180 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=17.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.227 grad(E)=0.325 E(BOND)=552.220 E(ANGL)=210.073 | | E(DIHE)=2222.703 E(IMPR)=76.029 E(VDW )=1468.522 E(ELEC)=-21751.534 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=17.413 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17201.288 grad(E)=0.451 E(BOND)=552.430 E(ANGL)=210.142 | | E(DIHE)=2222.695 E(IMPR)=76.040 E(VDW )=1468.389 E(ELEC)=-21751.740 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=17.415 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17201.496 grad(E)=0.770 E(BOND)=552.411 E(ANGL)=210.235 | | E(DIHE)=2222.631 E(IMPR)=75.970 E(VDW )=1468.028 E(ELEC)=-21751.531 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17201.579 grad(E)=0.480 E(BOND)=552.390 E(ANGL)=210.184 | | E(DIHE)=2222.653 E(IMPR)=75.890 E(VDW )=1468.151 E(ELEC)=-21751.605 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=17.419 | | E(COUP)=0.000 E(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 =-17201.916 grad(E)=0.361 E(BOND)=552.001 E(ANGL)=210.221 | | E(DIHE)=2222.605 E(IMPR)=75.659 E(VDW )=1467.917 E(ELEC)=-21751.086 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=17.418 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17201.925 grad(E)=0.421 E(BOND)=551.940 E(ANGL)=210.237 | | E(DIHE)=2222.596 E(IMPR)=75.644 E(VDW )=1467.873 E(ELEC)=-21750.986 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=17.418 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 18 ========== set-i-atoms 14 ILE HB set-j-atoms 17 LYS HN R= 4.319 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 20 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.450 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.038 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.137 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.187 E(NOE)= 1.743 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.693 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.472 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.017 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.367 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 894 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.451 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 969 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.780 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.140 E(NOE)= 0.974 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(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 $RMS_NOE set to 0.163634E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.618 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.618199 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.246 1.329 -0.083 1.702 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185768E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 HH11| 48 NH1 | 48 HH12) 112.976 120.002 -7.026 0.752 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.588 120.002 -5.413 0.446 50.000 ( 63 N | 63 CA | 63 C ) 103.779 111.140 -7.361 4.126 250.000 ( 80 CE | 80 NZ | 80 HZ2 ) 114.568 109.469 5.099 0.396 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.407 120.002 -5.594 0.477 50.000 ( 89 HN | 89 N | 89 CA ) 111.860 119.237 -7.376 0.829 50.000 ( 89 N | 89 CA | 89 C ) 104.477 111.140 -6.662 3.380 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.532 120.002 -5.470 0.456 50.000 ( 95 N | 95 CA | 95 C ) 105.858 111.140 -5.282 2.125 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 9 RMS deviation= 1.028 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02836 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 9.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 174.600 180.000 5.400 0.888 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.534 180.000 -5.466 0.910 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.789 180.000 5.211 0.827 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.072 180.000 -5.928 1.070 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 168.218 180.000 11.782 4.229 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.184 180.000 -6.816 1.415 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.332 180.000 9.668 2.847 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.417 180.000 7.583 1.752 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -170.940 180.000 -9.060 2.501 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.773 180.000 -5.227 0.832 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.050 180.000 -5.950 1.078 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.996 180.000 7.004 1.494 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.368 180.000 6.632 1.340 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.039 180.000 -10.961 3.660 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.172 180.000 -6.828 1.420 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.686 180.000 -5.314 0.860 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.444 180.000 5.556 0.940 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.485 180.000 -5.515 0.927 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -172.702 180.000 -7.298 1.623 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.290 180.000 5.710 0.993 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.370 180.000 8.630 2.269 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -171.573 180.000 -8.427 2.163 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -172.658 180.000 -7.342 1.642 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 171.483 180.000 8.517 2.210 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.504 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50351 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 4806 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4806 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 173631 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3484.821 grad(E)=2.543 E(BOND)=51.074 E(ANGL)=169.896 | | E(DIHE)=444.519 E(IMPR)=75.644 E(VDW )=-467.111 E(ELEC)=-3779.614 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=17.418 | | 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 | ------------------------------------------------------------------------------- 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 4806 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_12.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= 4806 current= 0 HEAP: maximum use= 2449289 current use= 822672 X-PLOR: total CPU time= 892.9000 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:05 28-Dec-04