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 09:06:06 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 966.573 COOR>REMARK E-NOE_restraints: 20.806 COOR>REMARK E-CDIH_restraints: 2.05682 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.788426E-02 COOR>REMARK RMS-CDIH_restraints: 0.4842 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 2 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 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 08:57:44 created by user: COOR>ATOM 1 HA MET 1 2.996 -0.537 -1.092 1.00 0.00 COOR>ATOM 2 CB MET 1 1.257 -0.704 -2.331 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.437000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.983000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.811000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.652000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.812000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.866000 X-PLOR>evaluate ($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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(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= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(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= 1773(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 3096(MAXT= 36000) NGRP= 136(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(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= 2013(MAXA= 36000) NBOND= 1925(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 216(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= 2661(MAXA= 36000) NBOND= 2357(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 432(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= 2118(MAXA= 36000) NBOND= 1995(MAXB= 36000) NTHETA= 3211(MAXT= 36000) NGRP= 251(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= 2766(MAXA= 36000) NBOND= 2427(MAXB= 36000) NTHETA= 3427(MAXT= 36000) NGRP= 467(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= 2145(MAXA= 36000) NBOND= 2013(MAXB= 36000) NTHETA= 3220(MAXT= 36000) NGRP= 260(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= 2793(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3436(MAXT= 36000) NGRP= 476(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= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(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= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(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= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2469(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 368(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 2691(MAXA= 36000) NBOND= 2377(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 442(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= 3339(MAXA= 36000) NBOND= 2809(MAXB= 36000) NTHETA= 3618(MAXT= 36000) NGRP= 658(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= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(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= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(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= 2919(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3478(MAXT= 36000) NGRP= 518(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= 3567(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 734(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= 3120(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 3545(MAXT= 36000) NGRP= 585(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= 3768(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 801(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(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= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(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= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(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= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(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= 4086(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 907(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= 3441(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 692(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= 4089(MAXA= 36000) NBOND= 3309(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 908(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= 3441(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 692(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= 4089(MAXA= 36000) NBOND= 3309(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 908(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= 3537(MAXA= 36000) NBOND= 2941(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 724(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= 4185(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 940(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= 3732(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 789(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= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 3954(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 863(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4125(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 920(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 4230(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 955(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= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(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= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(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= 5037(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1224(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= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(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= 5235(MAXA= 36000) NBOND= 4073(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1290(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(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= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 3 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 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 4650 SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN: 2 atoms have been selected out of 4650 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 4650 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4650 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 4650 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4650 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4650 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4650 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2973 atoms have been selected out of 4650 SELRPN: 2973 atoms have been selected out of 4650 SELRPN: 2973 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4650 SELRPN: 1677 atoms have been selected out of 4650 SELRPN: 1677 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8919 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12370 exclusions, 4287 interactions(1-4) and 8083 GB exclusions NBONDS: found 459879 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8218.753 grad(E)=18.427 E(BOND)=311.800 E(ANGL)=196.801 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=960.358 E(ELEC)=-10422.140 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8305.440 grad(E)=17.429 E(BOND)=317.212 E(ANGL)=204.849 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=952.284 E(ELEC)=-10514.211 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8407.319 grad(E)=17.189 E(BOND)=389.772 E(ANGL)=308.185 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=930.858 E(ELEC)=-10770.561 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8545.615 grad(E)=16.507 E(BOND)=494.467 E(ANGL)=243.697 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=914.022 E(ELEC)=-10932.228 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8604.535 grad(E)=16.692 E(BOND)=686.927 E(ANGL)=204.543 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=895.780 E(ELEC)=-11126.213 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8792.282 grad(E)=16.463 E(BOND)=720.502 E(ANGL)=206.633 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=898.354 E(ELEC)=-11352.198 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-8915.624 grad(E)=17.493 E(BOND)=972.737 E(ANGL)=223.114 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=914.668 E(ELEC)=-11760.570 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9233.372 grad(E)=19.027 E(BOND)=841.009 E(ANGL)=266.647 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=955.061 E(ELEC)=-12030.515 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9233.429 grad(E)=19.103 E(BOND)=840.797 E(ANGL)=269.479 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=955.985 E(ELEC)=-12034.117 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9540.754 grad(E)=18.119 E(BOND)=837.496 E(ANGL)=276.737 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1001.418 E(ELEC)=-12390.831 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9546.924 grad(E)=17.653 E(BOND)=824.495 E(ANGL)=250.577 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=993.005 E(ELEC)=-12349.427 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9671.712 grad(E)=16.795 E(BOND)=634.272 E(ANGL)=233.750 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=981.657 E(ELEC)=-12255.818 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9674.974 grad(E)=16.517 E(BOND)=653.321 E(ANGL)=223.011 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=983.017 E(ELEC)=-12268.750 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9733.318 grad(E)=16.222 E(BOND)=580.103 E(ANGL)=207.529 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=980.181 E(ELEC)=-12235.557 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9750.112 grad(E)=16.437 E(BOND)=533.903 E(ANGL)=209.424 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=978.000 E(ELEC)=-12205.866 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9798.413 grad(E)=16.683 E(BOND)=480.872 E(ANGL)=282.262 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=964.138 E(ELEC)=-12260.111 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9801.616 grad(E)=16.415 E(BOND)=489.224 E(ANGL)=257.377 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=966.650 E(ELEC)=-12249.293 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-9881.495 grad(E)=16.311 E(BOND)=447.853 E(ANGL)=253.257 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=961.537 E(ELEC)=-12278.569 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9962.033 grad(E)=16.944 E(BOND)=439.109 E(ANGL)=253.277 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=959.258 E(ELEC)=-12348.104 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10159.121 grad(E)=17.028 E(BOND)=541.417 E(ANGL)=228.719 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=942.034 E(ELEC)=-12605.717 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460010 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10169.299 grad(E)=17.470 E(BOND)=593.825 E(ANGL)=241.143 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=941.698 E(ELEC)=-12680.391 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10176.086 grad(E)=18.225 E(BOND)=951.592 E(ANGL)=289.816 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=921.223 E(ELEC)=-13073.143 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10275.631 grad(E)=16.285 E(BOND)=732.074 E(ANGL)=211.534 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=927.618 E(ELEC)=-12881.283 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10309.913 grad(E)=16.159 E(BOND)=684.868 E(ANGL)=208.962 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=924.973 E(ELEC)=-12863.143 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-10334.740 grad(E)=16.401 E(BOND)=627.881 E(ANGL)=212.472 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=920.674 E(ELEC)=-12830.194 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10381.010 grad(E)=16.708 E(BOND)=588.822 E(ANGL)=247.230 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=929.634 E(ELEC)=-12881.123 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10383.736 grad(E)=16.444 E(BOND)=593.901 E(ANGL)=231.781 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=927.619 E(ELEC)=-12871.464 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10444.732 grad(E)=16.523 E(BOND)=574.359 E(ANGL)=249.068 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=948.220 E(ELEC)=-12950.806 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10451.499 grad(E)=16.790 E(BOND)=578.168 E(ANGL)=264.941 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=960.909 E(ELEC)=-12989.944 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-10505.633 grad(E)=16.370 E(BOND)=545.408 E(ANGL)=219.237 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=976.463 E(ELEC)=-12981.167 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10507.163 grad(E)=16.242 E(BOND)=548.392 E(ANGL)=218.414 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=974.025 E(ELEC)=-12982.421 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10540.764 grad(E)=16.156 E(BOND)=550.669 E(ANGL)=214.111 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=978.906 E(ELEC)=-13018.876 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0013 ----------------------- | Etotal =-10600.576 grad(E)=16.642 E(BOND)=601.334 E(ANGL)=230.850 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1004.952 E(ELEC)=-13172.139 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460468 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10652.442 grad(E)=16.955 E(BOND)=732.294 E(ANGL)=245.863 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1028.642 E(ELEC)=-13393.667 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10666.325 grad(E)=16.393 E(BOND)=678.119 E(ANGL)=225.662 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1019.071 E(ELEC)=-13323.602 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-10733.242 grad(E)=16.184 E(BOND)=635.360 E(ANGL)=215.928 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1033.532 E(ELEC)=-13352.489 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-10770.754 grad(E)=16.334 E(BOND)=614.976 E(ANGL)=212.957 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1060.008 E(ELEC)=-13393.121 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-10737.498 grad(E)=18.349 E(BOND)=612.967 E(ANGL)=354.900 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1094.916 E(ELEC)=-13534.708 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-10815.042 grad(E)=16.319 E(BOND)=596.968 E(ANGL)=237.151 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1073.323 E(ELEC)=-13456.910 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10860.699 grad(E)=16.113 E(BOND)=552.816 E(ANGL)=229.787 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1083.112 E(ELEC)=-13460.840 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 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 4650 X-PLOR> vector do (refx=x) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4650 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4650 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4650 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4650 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4650 SELRPN: 0 atoms have been selected out of 4650 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13950 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12370 exclusions, 4287 interactions(1-4) and 8083 GB exclusions NBONDS: found 460636 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 =-10860.699 grad(E)=16.113 E(BOND)=552.816 E(ANGL)=229.787 | | E(DIHE)=704.102 E(IMPR)=7.462 E(VDW )=1083.112 E(ELEC)=-13460.840 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=20.806 | | E(COUP)=0.000 E(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 =-10849.709 grad(E)=15.800 E(BOND)=540.500 E(ANGL)=228.345 | | E(DIHE)=704.066 E(IMPR)=34.363 E(VDW )=1081.261 E(ELEC)=-13461.049 | | E(HARM)=0.001 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=20.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10863.099 grad(E)=16.062 E(BOND)=550.959 E(ANGL)=229.571 | | E(DIHE)=704.096 E(IMPR)=7.457 E(VDW )=1082.835 E(ELEC)=-13460.871 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=20.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10842.997 grad(E)=15.943 E(BOND)=545.702 E(ANGL)=228.956 | | E(DIHE)=704.081 E(IMPR)=34.347 E(VDW )=1082.048 E(ELEC)=-13460.960 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=20.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10863.532 grad(E)=16.053 E(BOND)=550.624 E(ANGL)=229.532 | | E(DIHE)=704.096 E(IMPR)=7.456 E(VDW )=1082.785 E(ELEC)=-13460.877 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=20.799 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.723 grad(E)=15.986 E(BOND)=548.157 E(ANGL)=229.243 | | E(DIHE)=704.088 E(IMPR)=7.450 E(VDW )=1082.416 E(ELEC)=-13460.919 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10841.417 grad(E)=15.976 E(BOND)=546.928 E(ANGL)=229.099 | | E(DIHE)=704.085 E(IMPR)=34.344 E(VDW )=1082.232 E(ELEC)=-13460.939 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=20.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.747 grad(E)=15.986 E(BOND)=548.138 E(ANGL)=229.241 | | E(DIHE)=704.088 E(IMPR)=7.450 E(VDW )=1082.414 E(ELEC)=-13460.919 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10840.637 grad(E)=15.993 E(BOND)=547.533 E(ANGL)=229.170 | | E(DIHE)=704.087 E(IMPR)=34.342 E(VDW )=1082.323 E(ELEC)=-13460.929 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=20.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.753 grad(E)=15.985 E(BOND)=548.134 E(ANGL)=229.240 | | E(DIHE)=704.088 E(IMPR)=7.450 E(VDW )=1082.413 E(ELEC)=-13460.919 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10840.250 grad(E)=16.001 E(BOND)=547.833 E(ANGL)=229.205 | | E(DIHE)=704.087 E(IMPR)=34.341 E(VDW )=1082.368 E(ELEC)=-13460.924 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.754 grad(E)=15.985 E(BOND)=548.133 E(ANGL)=229.240 | | E(DIHE)=704.088 E(IMPR)=7.450 E(VDW )=1082.413 E(ELEC)=-13460.919 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.948 grad(E)=15.981 E(BOND)=547.983 E(ANGL)=229.223 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.390 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10840.153 grad(E)=16.003 E(BOND)=547.908 E(ANGL)=229.214 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.379 E(ELEC)=-13460.923 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.948 grad(E)=15.981 E(BOND)=547.983 E(ANGL)=229.223 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.390 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10840.105 grad(E)=16.004 E(BOND)=547.946 E(ANGL)=229.218 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.948 grad(E)=15.981 E(BOND)=547.983 E(ANGL)=229.223 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.390 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.972 grad(E)=15.981 E(BOND)=547.964 E(ANGL)=229.221 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.387 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.984 grad(E)=15.981 E(BOND)=547.955 E(ANGL)=229.220 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.386 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.990 grad(E)=15.980 E(BOND)=547.950 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.993 grad(E)=15.980 E(BOND)=547.948 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.946 E(ANGL)=229.218 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.946 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.946 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.004 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.980 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13950 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10855.846 grad(E)=15.670 E(BOND)=535.763 E(ANGL)=227.785 | | E(DIHE)=704.052 E(IMPR)=34.378 E(VDW )=1080.529 E(ELEC)=-13461.135 | | E(HARM)=0.001 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=20.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10842.452 grad(E)=15.955 E(BOND)=546.126 E(ANGL)=229.005 | | E(DIHE)=704.082 E(IMPR)=34.346 E(VDW )=1082.110 E(ELEC)=-13460.954 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=20.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10840.155 grad(E)=16.004 E(BOND)=547.907 E(ANGL)=229.214 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.379 E(ELEC)=-13460.923 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(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 =-10840.104 grad(E)=16.005 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=34.341 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4650 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4650 atoms have been selected out of 4650 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.26947 5.20671 -12.27500 velocity [A/ps] : 0.01074 -0.00813 -0.02122 ang. mom. [amu A/ps] : 15803.32571 8252.04683 12675.27583 kin. ener. [Kcal/mol] : 0.17551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.26947 5.20671 -12.27500 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)=-9512.399 E(kin)=1354.597 temperature=97.730 | | Etotal =-10866.995 grad(E)=15.981 E(BOND)=547.947 E(ANGL)=229.219 | | E(DIHE)=704.088 E(IMPR)=7.449 E(VDW )=1082.385 E(ELEC)=-13460.922 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9625.418 E(kin)=1435.558 temperature=103.571 | | Etotal =-11060.976 grad(E)=15.026 E(BOND)=673.348 E(ANGL)=504.211 | | E(DIHE)=692.042 E(IMPR)=89.185 E(VDW )=631.759 E(ELEC)=-14299.260 | | E(HARM)=628.957 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=16.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9456.934 E(kin)=1432.199 temperature=103.328 | | Etotal =-10889.133 grad(E)=15.856 E(BOND)=632.380 E(ANGL)=411.832 | | E(DIHE)=694.186 E(IMPR)=94.121 E(VDW )=638.525 E(ELEC)=-13956.893 | | E(HARM)=579.116 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=13.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.023 E(kin)=81.058 temperature=5.848 | | Etotal =115.384 grad(E)=1.291 E(BOND)=57.995 E(ANGL)=64.641 | | E(DIHE)=3.969 E(IMPR)=22.699 E(VDW )=134.867 E(ELEC)=242.939 | | E(HARM)=257.898 E(CDIH)=2.086 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 461306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9815.715 E(kin)=1411.746 temperature=101.853 | | Etotal =-11227.460 grad(E)=15.757 E(BOND)=617.208 E(ANGL)=468.834 | | E(DIHE)=694.236 E(IMPR)=121.282 E(VDW )=643.908 E(ELEC)=-14461.616 | | E(HARM)=669.128 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=14.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9729.728 E(kin)=1418.776 temperature=102.360 | | Etotal =-11148.504 grad(E)=15.070 E(BOND)=624.508 E(ANGL)=479.373 | | E(DIHE)=690.284 E(IMPR)=109.545 E(VDW )=652.391 E(ELEC)=-14415.840 | | E(HARM)=692.562 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=13.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.951 E(kin)=57.274 temperature=4.132 | | Etotal =71.012 grad(E)=1.046 E(BOND)=49.886 E(ANGL)=33.785 | | E(DIHE)=2.690 E(IMPR)=9.119 E(VDW )=10.983 E(ELEC)=52.597 | | E(HARM)=28.889 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=1.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9593.331 E(kin)=1425.488 temperature=102.844 | | Etotal =-11018.819 grad(E)=15.463 E(BOND)=628.444 E(ANGL)=445.602 | | E(DIHE)=692.235 E(IMPR)=101.833 E(VDW )=645.458 E(ELEC)=-14186.367 | | E(HARM)=635.839 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=13.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.733 E(kin)=70.501 temperature=5.086 | | Etotal =161.234 grad(E)=1.239 E(BOND)=54.236 E(ANGL)=61.647 | | E(DIHE)=3.912 E(IMPR)=18.939 E(VDW )=95.932 E(ELEC)=289.052 | | E(HARM)=192.069 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9903.659 E(kin)=1420.921 temperature=102.515 | | Etotal =-11324.580 grad(E)=14.580 E(BOND)=578.419 E(ANGL)=386.266 | | E(DIHE)=695.411 E(IMPR)=103.956 E(VDW )=665.221 E(ELEC)=-14394.789 | | E(HARM)=625.122 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=12.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9887.408 E(kin)=1400.160 temperature=101.017 | | Etotal =-11287.568 grad(E)=14.614 E(BOND)=595.169 E(ANGL)=439.665 | | E(DIHE)=689.719 E(IMPR)=119.960 E(VDW )=653.522 E(ELEC)=-14403.031 | | E(HARM)=602.430 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=11.535 | | 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)=24.347 E(kin)=51.967 temperature=3.749 | | Etotal =49.437 grad(E)=0.960 E(BOND)=44.713 E(ANGL)=25.021 | | E(DIHE)=2.485 E(IMPR)=11.955 E(VDW )=10.942 E(ELEC)=24.528 | | E(HARM)=21.704 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9691.357 E(kin)=1417.045 temperature=102.235 | | Etotal =-11108.402 grad(E)=15.180 E(BOND)=617.353 E(ANGL)=443.623 | | E(DIHE)=691.396 E(IMPR)=107.875 E(VDW )=648.146 E(ELEC)=-14258.588 | | E(HARM)=624.703 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=12.823 | | E(COUP)=0.000 E(CARB)=0.000 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)=185.371 E(kin)=66.003 temperature=4.762 | | Etotal =184.921 grad(E)=1.221 E(BOND)=53.605 E(ANGL)=52.441 | | E(DIHE)=3.697 E(IMPR)=18.968 E(VDW )=78.675 E(ELEC)=257.552 | | E(HARM)=158.110 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9981.574 E(kin)=1384.601 temperature=99.894 | | Etotal =-11366.175 grad(E)=14.011 E(BOND)=580.076 E(ANGL)=435.384 | | E(DIHE)=690.777 E(IMPR)=109.751 E(VDW )=621.824 E(ELEC)=-14458.065 | | E(HARM)=637.579 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=13.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9943.949 E(kin)=1398.891 temperature=100.925 | | Etotal =-11342.841 grad(E)=14.430 E(BOND)=579.758 E(ANGL)=433.865 | | E(DIHE)=693.072 E(IMPR)=112.836 E(VDW )=640.156 E(ELEC)=-14455.149 | | E(HARM)=635.041 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=13.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.335 E(kin)=41.096 temperature=2.965 | | Etotal =43.715 grad(E)=0.849 E(BOND)=43.034 E(ANGL)=25.016 | | E(DIHE)=1.797 E(IMPR)=6.668 E(VDW )=12.320 E(ELEC)=30.838 | | E(HARM)=8.018 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=1.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9754.505 E(kin)=1412.507 temperature=101.908 | | Etotal =-11167.012 grad(E)=14.992 E(BOND)=607.954 E(ANGL)=441.184 | | E(DIHE)=691.815 E(IMPR)=109.116 E(VDW )=646.149 E(ELEC)=-14307.728 | | E(HARM)=627.287 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=13.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.495 E(kin)=61.248 temperature=4.419 | | Etotal =190.866 grad(E)=1.185 E(BOND)=53.694 E(ANGL)=47.296 | | E(DIHE)=3.403 E(IMPR)=16.899 E(VDW )=68.500 E(ELEC)=239.232 | | E(HARM)=137.059 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=2.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.26432 5.20844 -12.27572 velocity [A/ps] : -0.02321 -0.00112 -0.00418 ang. mom. [amu A/ps] : -6830.45068 63064.53871 -54107.31464 kin. ener. [Kcal/mol] : 0.15490 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.26432 5.20844 -12.27572 velocity [A/ps] : 0.03479 0.01457 0.02011 ang. mom. [amu A/ps] :-146789.37068 -99.35590-135748.46312 kin. ener. [Kcal/mol] : 0.50748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.26432 5.20844 -12.27572 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)=-9211.801 E(kin)=2791.952 temperature=201.430 | | Etotal =-12003.753 grad(E)=13.845 E(BOND)=580.076 E(ANGL)=435.384 | | E(DIHE)=690.777 E(IMPR)=109.751 E(VDW )=621.824 E(ELEC)=-14458.065 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=13.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7488.614 E(kin)=2627.140 temperature=189.539 | | Etotal =-10115.754 grad(E)=23.304 E(BOND)=1182.756 E(ANGL)=833.523 | | E(DIHE)=678.156 E(IMPR)=115.633 E(VDW )=544.286 E(ELEC)=-14443.663 | | E(HARM)=952.188 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=18.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8149.180 E(kin)=2492.448 temperature=179.822 | | Etotal =-10641.627 grad(E)=21.206 E(BOND)=968.778 E(ANGL)=729.451 | | E(DIHE)=680.884 E(IMPR)=121.531 E(VDW )=597.373 E(ELEC)=-14534.467 | | E(HARM)=773.819 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=16.205 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=560.178 E(kin)=185.594 temperature=13.390 | | Etotal =467.482 grad(E)=2.030 E(BOND)=110.218 E(ANGL)=98.486 | | E(DIHE)=5.633 E(IMPR)=4.360 E(VDW )=28.289 E(ELEC)=65.910 | | E(HARM)=355.761 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=1.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7600.879 E(kin)=2701.538 temperature=194.907 | | Etotal =-10302.417 grad(E)=23.742 E(BOND)=1022.741 E(ANGL)=912.665 | | E(DIHE)=670.168 E(IMPR)=131.062 E(VDW )=618.574 E(ELEC)=-14608.084 | | E(HARM)=926.483 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=15.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7535.728 E(kin)=2794.525 temperature=201.616 | | Etotal =-10330.253 grad(E)=22.496 E(BOND)=1047.928 E(ANGL)=829.175 | | E(DIHE)=670.848 E(IMPR)=127.437 E(VDW )=567.357 E(ELEC)=-14507.767 | | E(HARM)=914.797 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=15.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.786 E(kin)=119.137 temperature=8.595 | | Etotal =120.538 grad(E)=1.287 E(BOND)=82.181 E(ANGL)=68.370 | | E(DIHE)=3.413 E(IMPR)=4.330 E(VDW )=25.540 E(ELEC)=65.693 | | E(HARM)=8.221 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=1.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7842.454 E(kin)=2643.486 temperature=190.719 | | Etotal =-10485.940 grad(E)=21.851 E(BOND)=1008.353 E(ANGL)=779.313 | | E(DIHE)=675.866 E(IMPR)=124.484 E(VDW )=582.365 E(ELEC)=-14521.117 | | E(HARM)=844.308 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=15.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=501.850 E(kin)=217.099 temperature=15.663 | | Etotal =375.197 grad(E)=1.818 E(BOND)=104.962 E(ANGL)=98.352 | | E(DIHE)=6.846 E(IMPR)=5.253 E(VDW )=30.846 E(ELEC)=67.142 | | E(HARM)=261.315 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=1.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7532.618 E(kin)=2838.760 temperature=204.807 | | Etotal =-10371.378 grad(E)=21.624 E(BOND)=995.935 E(ANGL)=811.319 | | E(DIHE)=679.488 E(IMPR)=122.538 E(VDW )=562.399 E(ELEC)=-14420.033 | | E(HARM)=860.912 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7576.282 E(kin)=2763.259 temperature=199.360 | | Etotal =-10339.541 grad(E)=22.366 E(BOND)=1037.936 E(ANGL)=819.719 | | E(DIHE)=675.494 E(IMPR)=123.052 E(VDW )=592.252 E(ELEC)=-14453.555 | | E(HARM)=846.438 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=13.495 | | 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)=22.658 E(kin)=105.654 temperature=7.623 | | Etotal =104.623 grad(E)=1.188 E(BOND)=76.211 E(ANGL)=53.332 | | E(DIHE)=3.732 E(IMPR)=2.662 E(VDW )=12.001 E(ELEC)=55.728 | | E(HARM)=34.081 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7753.730 E(kin)=2683.410 temperature=193.599 | | Etotal =-10437.140 grad(E)=22.022 E(BOND)=1018.214 E(ANGL)=792.782 | | E(DIHE)=675.742 E(IMPR)=124.007 E(VDW )=585.661 E(ELEC)=-14498.596 | | E(HARM)=845.018 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=15.080 | | E(COUP)=0.000 E(CARB)=0.000 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)=428.739 E(kin)=195.781 temperature=14.125 | | Etotal =319.781 grad(E)=1.653 E(BOND)=97.340 E(ANGL)=88.089 | | E(DIHE)=5.993 E(IMPR)=4.606 E(VDW )=26.534 E(ELEC)=71.098 | | E(HARM)=214.270 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7625.277 E(kin)=2714.251 temperature=195.824 | | Etotal =-10339.529 grad(E)=22.558 E(BOND)=1081.870 E(ANGL)=716.667 | | E(DIHE)=686.593 E(IMPR)=102.780 E(VDW )=674.945 E(ELEC)=-14368.392 | | E(HARM)=749.141 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=10.632 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7582.758 E(kin)=2787.050 temperature=201.076 | | Etotal =-10369.808 grad(E)=22.367 E(BOND)=1027.793 E(ANGL)=783.698 | | E(DIHE)=688.972 E(IMPR)=117.333 E(VDW )=555.605 E(ELEC)=-14410.913 | | E(HARM)=848.212 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=14.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.739 E(kin)=74.895 temperature=5.403 | | Etotal =73.813 grad(E)=0.789 E(BOND)=68.226 E(ANGL)=44.167 | | E(DIHE)=4.065 E(IMPR)=5.761 E(VDW )=45.156 E(ELEC)=35.091 | | E(HARM)=50.925 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7710.987 E(kin)=2709.320 temperature=195.468 | | Etotal =-10420.307 grad(E)=22.109 E(BOND)=1020.609 E(ANGL)=790.511 | | E(DIHE)=679.049 E(IMPR)=122.339 E(VDW )=578.147 E(ELEC)=-14476.676 | | E(HARM)=845.816 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=14.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=378.826 E(kin)=179.343 temperature=12.939 | | Etotal =280.904 grad(E)=1.492 E(BOND)=91.035 E(ANGL)=79.517 | | E(DIHE)=7.993 E(IMPR)=5.706 E(VDW )=34.745 E(ELEC)=74.436 | | E(HARM)=187.308 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.26459 5.20827 -12.27695 velocity [A/ps] : -0.04716 -0.01534 -0.00829 ang. mom. [amu A/ps] : -50878.12111 29927.31578 30004.36362 kin. ener. [Kcal/mol] : 0.70238 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.26459 5.20827 -12.27695 velocity [A/ps] : -0.00739 -0.01616 -0.01217 ang. mom. [amu A/ps] : 48107.10339-130115.10871 13071.44537 kin. ener. [Kcal/mol] : 0.12891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.26459 5.20827 -12.27695 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)=-6777.287 E(kin)=4311.382 temperature=311.052 | | Etotal =-11088.670 grad(E)=22.146 E(BOND)=1081.870 E(ANGL)=716.667 | | E(DIHE)=686.593 E(IMPR)=102.780 E(VDW )=674.945 E(ELEC)=-14368.392 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=10.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4805.894 E(kin)=3969.601 temperature=286.393 | | Etotal =-8775.495 grad(E)=30.070 E(BOND)=1667.207 E(ANGL)=1217.173 | | E(DIHE)=668.746 E(IMPR)=139.975 E(VDW )=545.028 E(ELEC)=-14321.596 | | E(HARM)=1281.423 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=19.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5650.302 E(kin)=3834.025 temperature=276.612 | | Etotal =-9484.327 grad(E)=27.699 E(BOND)=1438.736 E(ANGL)=1034.268 | | E(DIHE)=683.582 E(IMPR)=127.155 E(VDW )=593.926 E(ELEC)=-14402.857 | | E(HARM)=1015.443 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=17.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=657.004 E(kin)=181.084 temperature=13.065 | | Etotal =589.615 grad(E)=1.793 E(BOND)=116.272 E(ANGL)=112.833 | | E(DIHE)=6.123 E(IMPR)=9.634 E(VDW )=59.843 E(ELEC)=68.249 | | E(HARM)=457.084 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4871.685 E(kin)=4095.261 temperature=295.459 | | Etotal =-8966.946 grad(E)=30.273 E(BOND)=1607.366 E(ANGL)=1206.524 | | E(DIHE)=675.227 E(IMPR)=148.323 E(VDW )=646.985 E(ELEC)=-14445.917 | | E(HARM)=1168.736 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4830.174 E(kin)=4173.699 temperature=301.118 | | Etotal =-9003.873 grad(E)=29.146 E(BOND)=1563.680 E(ANGL)=1155.264 | | E(DIHE)=674.303 E(IMPR)=144.498 E(VDW )=599.010 E(ELEC)=-14319.489 | | E(HARM)=1154.269 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=15.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.999 E(kin)=111.149 temperature=8.019 | | Etotal =111.930 grad(E)=1.159 E(BOND)=68.831 E(ANGL)=76.224 | | E(DIHE)=3.072 E(IMPR)=3.449 E(VDW )=26.669 E(ELEC)=54.006 | | E(HARM)=31.043 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5240.238 E(kin)=4003.862 temperature=288.865 | | Etotal =-9244.100 grad(E)=28.422 E(BOND)=1501.208 E(ANGL)=1094.766 | | E(DIHE)=678.942 E(IMPR)=135.827 E(VDW )=596.468 E(ELEC)=-14361.173 | | E(HARM)=1084.856 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=16.491 | | 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 100 steps ----------------------- | E(kin)+E(total)=619.955 E(kin)=226.754 temperature=16.360 | | Etotal =487.644 grad(E)=1.674 E(BOND)=114.154 E(ANGL)=113.713 | | E(DIHE)=6.708 E(IMPR)=11.294 E(VDW )=46.397 E(ELEC)=74.329 | | E(HARM)=331.305 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4893.314 E(kin)=4186.159 temperature=302.017 | | Etotal =-9079.473 grad(E)=28.478 E(BOND)=1565.512 E(ANGL)=1108.136 | | E(DIHE)=690.814 E(IMPR)=136.484 E(VDW )=591.559 E(ELEC)=-14305.769 | | E(HARM)=1106.775 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=21.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4913.157 E(kin)=4162.224 temperature=300.291 | | Etotal =-9075.381 grad(E)=28.901 E(BOND)=1545.785 E(ANGL)=1149.339 | | E(DIHE)=677.602 E(IMPR)=139.124 E(VDW )=617.130 E(ELEC)=-14358.643 | | E(HARM)=1129.180 E(CDIH)=6.652 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.659 E(kin)=90.422 temperature=6.524 | | Etotal =92.048 grad(E)=1.028 E(BOND)=50.800 E(ANGL)=61.859 | | E(DIHE)=5.411 E(IMPR)=4.727 E(VDW )=14.799 E(ELEC)=33.107 | | E(HARM)=16.580 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=3.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5131.211 E(kin)=4056.649 temperature=292.674 | | Etotal =-9187.860 grad(E)=28.582 E(BOND)=1516.067 E(ANGL)=1112.957 | | E(DIHE)=678.496 E(IMPR)=136.926 E(VDW )=603.355 E(ELEC)=-14360.330 | | E(HARM)=1099.631 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=17.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=529.345 E(kin)=206.341 temperature=14.887 | | Etotal =409.489 grad(E)=1.507 E(BOND)=99.946 E(ANGL)=102.751 | | E(DIHE)=6.337 E(IMPR)=9.741 E(VDW )=40.037 E(ELEC)=63.640 | | E(HARM)=271.484 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4983.171 E(kin)=4215.564 temperature=304.139 | | Etotal =-9198.735 grad(E)=28.010 E(BOND)=1494.334 E(ANGL)=1093.034 | | E(DIHE)=689.439 E(IMPR)=131.646 E(VDW )=637.250 E(ELEC)=-14288.595 | | E(HARM)=1015.513 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=21.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4914.867 E(kin)=4174.562 temperature=301.181 | | Etotal =-9089.429 grad(E)=28.848 E(BOND)=1539.835 E(ANGL)=1148.119 | | E(DIHE)=690.072 E(IMPR)=136.970 E(VDW )=596.797 E(ELEC)=-14350.839 | | E(HARM)=1125.176 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=16.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.468 E(kin)=66.052 temperature=4.765 | | Etotal =75.332 grad(E)=0.687 E(BOND)=56.703 E(ANGL)=47.283 | | E(DIHE)=2.260 E(IMPR)=5.458 E(VDW )=15.553 E(ELEC)=45.844 | | E(HARM)=44.248 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=4.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5077.125 E(kin)=4086.128 temperature=294.800 | | Etotal =-9163.253 grad(E)=28.648 E(BOND)=1522.009 E(ANGL)=1121.748 | | E(DIHE)=681.390 E(IMPR)=136.937 E(VDW )=601.716 E(ELEC)=-14357.957 | | E(HARM)=1106.017 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=16.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=468.117 E(kin)=188.760 temperature=13.618 | | Etotal =359.160 grad(E)=1.355 E(BOND)=91.661 E(ANGL)=93.322 | | E(DIHE)=7.518 E(IMPR)=8.867 E(VDW )=35.648 E(ELEC)=59.831 | | E(HARM)=236.410 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=3.578 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.26145 5.21086 -12.27686 velocity [A/ps] : -0.02741 0.01926 -0.03615 ang. mom. [amu A/ps] :-102865.99486 -21359.11537 195162.92307 kin. ener. [Kcal/mol] : 0.67488 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.26145 5.21086 -12.27686 velocity [A/ps] : 0.01634 0.02376 -0.00009 ang. mom. [amu A/ps] : 47837.75946 250945.33570 162389.12589 kin. ener. [Kcal/mol] : 0.23100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.26145 5.21086 -12.27686 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)=-4716.009 E(kin)=5498.240 temperature=396.680 | | Etotal =-10214.249 grad(E)=27.560 E(BOND)=1494.334 E(ANGL)=1093.034 | | E(DIHE)=689.439 E(IMPR)=131.646 E(VDW )=637.250 E(ELEC)=-14288.595 | | E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=21.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2052.286 E(kin)=5380.068 temperature=388.154 | | Etotal =-7432.354 grad(E)=34.851 E(BOND)=2098.072 E(ANGL)=1633.094 | | E(DIHE)=688.038 E(IMPR)=169.894 E(VDW )=484.496 E(ELEC)=-14121.110 | | E(HARM)=1588.326 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=15.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3178.678 E(kin)=5108.704 temperature=368.576 | | Etotal =-8287.382 grad(E)=32.546 E(BOND)=1879.079 E(ANGL)=1419.446 | | E(DIHE)=690.881 E(IMPR)=152.622 E(VDW )=603.982 E(ELEC)=-14297.307 | | E(HARM)=1238.058 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=17.278 | | 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 50 steps ----------------------- | E(kin)+E(total)=887.624 E(kin)=215.357 temperature=15.537 | | Etotal =784.540 grad(E)=1.687 E(BOND)=144.935 E(ANGL)=125.247 | | E(DIHE)=2.665 E(IMPR)=10.365 E(VDW )=74.029 E(ELEC)=116.222 | | E(HARM)=552.531 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=2.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2109.518 E(kin)=5477.308 temperature=395.169 | | Etotal =-7586.825 grad(E)=34.806 E(BOND)=2107.983 E(ANGL)=1594.779 | | E(DIHE)=676.125 E(IMPR)=173.048 E(VDW )=620.931 E(ELEC)=-14255.522 | | E(HARM)=1473.520 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=12.557 | | 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)=-2075.324 E(kin)=5556.326 temperature=400.870 | | Etotal =-7631.650 grad(E)=34.263 E(BOND)=2049.564 E(ANGL)=1536.700 | | E(DIHE)=682.659 E(IMPR)=167.728 E(VDW )=541.538 E(ELEC)=-14085.031 | | E(HARM)=1445.512 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=20.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.038 E(kin)=78.673 temperature=5.676 | | Etotal =79.905 grad(E)=0.634 E(BOND)=66.094 E(ANGL)=64.069 | | E(DIHE)=4.921 E(IMPR)=5.109 E(VDW )=38.097 E(ELEC)=76.942 | | E(HARM)=35.576 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2627.001 E(kin)=5332.515 temperature=384.723 | | Etotal =-7959.516 grad(E)=33.404 E(BOND)=1964.321 E(ANGL)=1478.073 | | E(DIHE)=686.770 E(IMPR)=160.175 E(VDW )=572.760 E(ELEC)=-14191.169 | | E(HARM)=1341.785 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=19.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=835.870 E(kin)=276.361 temperature=19.939 | | Etotal =646.869 grad(E)=1.537 E(BOND)=141.257 E(ANGL)=115.468 | | E(DIHE)=5.706 E(IMPR)=11.127 E(VDW )=66.638 E(ELEC)=144.842 | | E(HARM)=405.016 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2181.278 E(kin)=5561.462 temperature=401.241 | | Etotal =-7742.740 grad(E)=33.830 E(BOND)=1995.393 E(ANGL)=1532.691 | | E(DIHE)=688.502 E(IMPR)=161.635 E(VDW )=579.749 E(ELEC)=-14053.246 | | E(HARM)=1321.136 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.414 E(kin)=5557.087 temperature=400.925 | | Etotal =-7733.501 grad(E)=34.093 E(BOND)=2030.068 E(ANGL)=1528.414 | | E(DIHE)=677.742 E(IMPR)=157.787 E(VDW )=624.357 E(ELEC)=-14187.821 | | E(HARM)=1406.954 E(CDIH)=10.654 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.575 E(kin)=52.948 temperature=3.820 | | Etotal =55.803 grad(E)=0.305 E(BOND)=73.206 E(ANGL)=39.827 | | E(DIHE)=5.380 E(IMPR)=6.267 E(VDW )=21.985 E(ELEC)=100.525 | | E(HARM)=67.949 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=4.003 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2476.805 E(kin)=5407.372 temperature=390.124 | | Etotal =-7884.177 grad(E)=33.634 E(BOND)=1986.237 E(ANGL)=1494.853 | | E(DIHE)=683.761 E(IMPR)=159.379 E(VDW )=589.959 E(ELEC)=-14190.053 | | E(HARM)=1363.508 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=18.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=715.140 E(kin)=251.115 temperature=18.117 | | Etotal =539.768 grad(E)=1.308 E(BOND)=126.686 E(ANGL)=99.903 | | E(DIHE)=7.033 E(IMPR)=9.844 E(VDW )=60.936 E(ELEC)=131.746 | | E(HARM)=334.427 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2177.501 E(kin)=5587.865 temperature=403.146 | | Etotal =-7765.366 grad(E)=33.921 E(BOND)=2031.762 E(ANGL)=1445.827 | | E(DIHE)=689.686 E(IMPR)=138.581 E(VDW )=645.045 E(ELEC)=-14052.789 | | E(HARM)=1309.798 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=14.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.243 E(kin)=5544.137 temperature=399.991 | | Etotal =-7721.381 grad(E)=34.152 E(BOND)=2028.555 E(ANGL)=1507.166 | | E(DIHE)=693.130 E(IMPR)=155.225 E(VDW )=585.420 E(ELEC)=-14090.404 | | E(HARM)=1368.632 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=21.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.719 E(kin)=43.380 temperature=3.130 | | Etotal =42.059 grad(E)=0.258 E(BOND)=61.058 E(ANGL)=29.202 | | E(DIHE)=4.703 E(IMPR)=6.968 E(VDW )=28.486 E(ELEC)=62.561 | | E(HARM)=30.599 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=4.159 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2401.915 E(kin)=5441.564 temperature=392.591 | | Etotal =-7843.478 grad(E)=33.764 E(BOND)=1996.816 E(ANGL)=1497.932 | | E(DIHE)=686.103 E(IMPR)=158.341 E(VDW )=588.824 E(ELEC)=-14165.141 | | E(HARM)=1364.789 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=19.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=632.786 E(kin)=226.432 temperature=16.336 | | Etotal =473.206 grad(E)=1.162 E(BOND)=115.346 E(ANGL)=87.903 | | E(DIHE)=7.687 E(IMPR)=9.383 E(VDW )=54.696 E(ELEC)=125.929 | | E(HARM)=290.034 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 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] : 22.26185 5.20457 -12.27716 velocity [A/ps] : 0.00042 -0.01619 -0.04272 ang. mom. [amu A/ps] : 221952.26443-118028.53230 138255.91496 kin. ener. [Kcal/mol] : 0.57995 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1840 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.26185 5.20457 -12.27716 velocity [A/ps] : 0.04222 -0.04193 0.01593 ang. mom. [amu A/ps] : 196301.47895 -39290.90729 120369.73617 kin. ener. [Kcal/mol] : 1.05414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.26185 5.20457 -12.27716 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)=-2035.934 E(kin)=7039.230 temperature=507.857 | | Etotal =-9075.164 grad(E)=33.413 E(BOND)=2031.762 E(ANGL)=1445.827 | | E(DIHE)=689.686 E(IMPR)=138.581 E(VDW )=645.045 E(ELEC)=-14052.789 | | E(HARM)=0.000 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=14.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=863.744 E(kin)=6698.634 temperature=483.284 | | Etotal =-5834.890 grad(E)=39.139 E(BOND)=2656.915 E(ANGL)=1977.928 | | E(DIHE)=685.741 E(IMPR)=190.824 E(VDW )=394.832 E(ELEC)=-13687.022 | | E(HARM)=1913.119 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=22.751 | | 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)=-501.726 E(kin)=6447.460 temperature=465.163 | | Etotal =-6949.187 grad(E)=36.789 E(BOND)=2356.100 E(ANGL)=1740.416 | | E(DIHE)=691.639 E(IMPR)=165.775 E(VDW )=564.762 E(ELEC)=-13952.687 | | E(HARM)=1454.788 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=18.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=998.754 E(kin)=214.422 temperature=15.470 | | Etotal =953.321 grad(E)=1.450 E(BOND)=160.268 E(ANGL)=145.358 | | E(DIHE)=4.008 E(IMPR)=19.121 E(VDW )=107.388 E(ELEC)=155.301 | | E(HARM)=661.478 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=2.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=651.228 E(kin)=6908.922 temperature=498.456 | | Etotal =-6257.694 grad(E)=38.728 E(BOND)=2546.353 E(ANGL)=1980.020 | | E(DIHE)=694.364 E(IMPR)=184.108 E(VDW )=641.164 E(ELEC)=-14097.007 | | E(HARM)=1764.512 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=23.391 | | 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)=784.146 E(kin)=6972.138 temperature=503.016 | | Etotal =-6187.992 grad(E)=38.513 E(BOND)=2554.011 E(ANGL)=1921.956 | | E(DIHE)=683.939 E(IMPR)=180.828 E(VDW )=531.620 E(ELEC)=-13823.679 | | E(HARM)=1725.473 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=24.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.478 E(kin)=64.079 temperature=4.623 | | Etotal =111.644 grad(E)=0.399 E(BOND)=70.760 E(ANGL)=37.580 | | E(DIHE)=6.802 E(IMPR)=3.740 E(VDW )=79.435 E(ELEC)=132.095 | | E(HARM)=54.696 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=2.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=141.210 E(kin)=6709.799 temperature=484.090 | | Etotal =-6568.589 grad(E)=37.651 E(BOND)=2455.055 E(ANGL)=1831.186 | | E(DIHE)=687.789 E(IMPR)=173.302 E(VDW )=548.191 E(ELEC)=-13888.183 | | E(HARM)=1590.131 E(CDIH)=12.400 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 100 steps ----------------------- | E(kin)+E(total)=957.287 E(kin)=306.371 temperature=22.104 | | Etotal =778.137 grad(E)=1.369 E(BOND)=158.551 E(ANGL)=139.678 | | E(DIHE)=6.781 E(IMPR)=15.699 E(VDW )=95.894 E(ELEC)=157.938 | | E(HARM)=488.457 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=681.770 E(kin)=6905.450 temperature=498.205 | | Etotal =-6223.680 grad(E)=38.555 E(BOND)=2507.778 E(ANGL)=1893.496 | | E(DIHE)=684.209 E(IMPR)=186.816 E(VDW )=537.897 E(ELEC)=-13683.118 | | E(HARM)=1611.307 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=25.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=622.888 E(kin)=6923.954 temperature=499.540 | | Etotal =-6301.066 grad(E)=38.278 E(BOND)=2518.392 E(ANGL)=1892.401 | | E(DIHE)=682.633 E(IMPR)=177.626 E(VDW )=595.236 E(ELEC)=-13888.962 | | E(HARM)=1683.268 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=25.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.504 E(kin)=55.222 temperature=3.984 | | Etotal =65.081 grad(E)=0.334 E(BOND)=55.016 E(ANGL)=51.170 | | E(DIHE)=6.856 E(IMPR)=8.990 E(VDW )=34.309 E(ELEC)=114.916 | | E(HARM)=60.982 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=3.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=301.769 E(kin)=6781.184 temperature=489.240 | | Etotal =-6479.415 grad(E)=37.860 E(BOND)=2476.168 E(ANGL)=1851.591 | | E(DIHE)=686.071 E(IMPR)=174.743 E(VDW )=563.873 E(ELEC)=-13888.443 | | E(HARM)=1621.176 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 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)=814.139 E(kin)=271.631 temperature=19.597 | | Etotal =648.830 grad(E)=1.172 E(BOND)=136.599 E(ANGL)=121.293 | | E(DIHE)=7.227 E(IMPR)=13.979 E(VDW )=83.753 E(ELEC)=145.023 | | E(HARM)=402.775 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=606.658 E(kin)=7082.239 temperature=510.960 | | Etotal =-6475.581 grad(E)=37.722 E(BOND)=2466.275 E(ANGL)=1771.633 | | E(DIHE)=686.959 E(IMPR)=178.072 E(VDW )=587.881 E(ELEC)=-13769.518 | | E(HARM)=1573.700 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=20.766 | | 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)=678.351 E(kin)=6947.198 temperature=501.217 | | Etotal =-6268.848 grad(E)=38.269 E(BOND)=2515.510 E(ANGL)=1869.146 | | E(DIHE)=684.921 E(IMPR)=178.370 E(VDW )=531.219 E(ELEC)=-13774.846 | | E(HARM)=1694.810 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=21.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.018 E(kin)=62.021 temperature=4.475 | | Etotal =72.874 grad(E)=0.320 E(BOND)=67.236 E(ANGL)=44.472 | | E(DIHE)=3.465 E(IMPR)=4.870 E(VDW )=23.454 E(ELEC)=72.807 | | E(HARM)=65.645 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 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)=395.915 E(kin)=6822.688 temperature=492.234 | | Etotal =-6426.773 grad(E)=37.962 E(BOND)=2486.003 E(ANGL)=1855.979 | | E(DIHE)=685.783 E(IMPR)=175.650 E(VDW )=555.709 E(ELEC)=-13860.043 | | E(HARM)=1639.585 E(CDIH)=11.980 E(NCS )=0.000 E(NOE )=22.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=723.802 E(kin)=247.925 temperature=17.887 | | Etotal =570.418 grad(E)=1.043 E(BOND)=124.157 E(ANGL)=107.640 | | E(DIHE)=6.514 E(IMPR)=12.448 E(VDW )=74.823 E(ELEC)=139.709 | | E(HARM)=351.802 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.09003 0.00098 -0.01375 ang. mom. [amu A/ps] : 23663.57899 296480.70258 41394.15252 kin. ener. [Kcal/mol] : 2.30481 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: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4650 SELRPN: 0 atoms have been selected out of 4650 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.03350 -0.03466 -0.02758 ang. mom. [amu A/ps] : 125239.14687 33175.34067 -49068.65090 kin. ener. [Kcal/mol] : 0.85705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 12370 exclusions, 4287 interactions(1-4) and 8083 GB exclusions NBONDS: found 461611 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)=222.312 E(kin)=6897.675 temperature=497.644 | | Etotal =-6675.363 grad(E)=37.254 E(BOND)=2466.275 E(ANGL)=1771.633 | | E(DIHE)=2060.877 E(IMPR)=178.072 E(VDW )=587.881 E(ELEC)=-13769.518 | | E(HARM)=0.000 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=20.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-48.663 E(kin)=7048.692 temperature=508.540 | | Etotal =-7097.355 grad(E)=36.699 E(BOND)=2273.583 E(ANGL)=1999.102 | | E(DIHE)=1712.581 E(IMPR)=202.585 E(VDW )=423.767 E(ELEC)=-13760.847 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=30.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=218.500 E(kin)=6966.920 temperature=502.640 | | Etotal =-6748.419 grad(E)=36.964 E(BOND)=2404.655 E(ANGL)=1934.700 | | E(DIHE)=1851.253 E(IMPR)=200.150 E(VDW )=628.465 E(ELEC)=-13810.892 | | E(HARM)=0.000 E(CDIH)=13.902 E(NCS )=0.000 E(NOE )=29.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.441 E(kin)=94.236 temperature=6.799 | | Etotal =165.354 grad(E)=0.273 E(BOND)=66.163 E(ANGL)=68.775 | | E(DIHE)=97.480 E(IMPR)=11.046 E(VDW )=111.996 E(ELEC)=44.719 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=4.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-381.611 E(kin)=6969.857 temperature=502.852 | | Etotal =-7351.468 grad(E)=36.220 E(BOND)=2283.217 E(ANGL)=2095.660 | | E(DIHE)=1641.689 E(IMPR)=214.029 E(VDW )=376.943 E(ELEC)=-14035.504 | | E(HARM)=0.000 E(CDIH)=16.498 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-281.347 E(kin)=6969.683 temperature=502.839 | | Etotal =-7251.030 grad(E)=36.260 E(BOND)=2315.641 E(ANGL)=2049.541 | | E(DIHE)=1649.543 E(IMPR)=214.816 E(VDW )=364.963 E(ELEC)=-13906.817 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=41.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.649 E(kin)=57.520 temperature=4.150 | | Etotal =77.465 grad(E)=0.256 E(BOND)=53.270 E(ANGL)=41.016 | | E(DIHE)=14.363 E(IMPR)=6.125 E(VDW )=22.054 E(ELEC)=79.392 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31.423 E(kin)=6968.301 temperature=502.740 | | Etotal =-6999.725 grad(E)=36.612 E(BOND)=2360.148 E(ANGL)=1992.120 | | E(DIHE)=1750.398 E(IMPR)=207.483 E(VDW )=496.714 E(ELEC)=-13858.855 | | E(HARM)=0.000 E(CDIH)=16.616 E(NCS )=0.000 E(NOE )=35.652 | | 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 100 steps ----------------------- | E(kin)+E(total)=267.518 E(kin)=78.080 temperature=5.633 | | Etotal =282.534 grad(E)=0.440 E(BOND)=74.756 E(ANGL)=80.643 | | E(DIHE)=122.581 E(IMPR)=11.556 E(VDW )=154.509 E(ELEC)=80.323 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-741.823 E(kin)=6976.170 temperature=503.307 | | Etotal =-7717.993 grad(E)=35.550 E(BOND)=2211.750 E(ANGL)=2044.438 | | E(DIHE)=1604.538 E(IMPR)=214.337 E(VDW )=418.740 E(ELEC)=-14268.362 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=43.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-622.369 E(kin)=6974.147 temperature=503.161 | | Etotal =-7596.517 grad(E)=35.838 E(BOND)=2266.061 E(ANGL)=2045.701 | | E(DIHE)=1621.708 E(IMPR)=202.667 E(VDW )=394.934 E(ELEC)=-14182.101 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=40.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.244 E(kin)=59.559 temperature=4.297 | | Etotal =86.389 grad(E)=0.292 E(BOND)=52.096 E(ANGL)=35.548 | | E(DIHE)=9.680 E(IMPR)=5.575 E(VDW )=20.548 E(ELEC)=58.925 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-228.405 E(kin)=6970.250 temperature=502.880 | | Etotal =-7198.655 grad(E)=36.354 E(BOND)=2328.785 E(ANGL)=2009.981 | | E(DIHE)=1707.502 E(IMPR)=205.877 E(VDW )=462.787 E(ELEC)=-13966.604 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=37.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=358.422 E(kin)=72.486 temperature=5.230 | | Etotal =367.222 grad(E)=0.539 E(BOND)=81.225 E(ANGL)=73.449 | | E(DIHE)=117.170 E(IMPR)=10.225 E(VDW )=135.492 E(ELEC)=169.346 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-957.944 E(kin)=6982.018 temperature=503.729 | | Etotal =-7939.962 grad(E)=35.173 E(BOND)=2158.017 E(ANGL)=2036.078 | | E(DIHE)=1587.500 E(IMPR)=226.306 E(VDW )=462.512 E(ELEC)=-14461.718 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=29.860 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-867.389 E(kin)=6957.129 temperature=501.934 | | Etotal =-7824.518 grad(E)=35.565 E(BOND)=2241.567 E(ANGL)=2035.544 | | E(DIHE)=1604.224 E(IMPR)=225.031 E(VDW )=486.871 E(ELEC)=-14462.412 | | E(HARM)=0.000 E(CDIH)=14.865 E(NCS )=0.000 E(NOE )=29.792 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.989 E(kin)=51.223 temperature=3.696 | | Etotal =87.644 grad(E)=0.428 E(BOND)=53.246 E(ANGL)=35.696 | | E(DIHE)=13.090 E(IMPR)=9.003 E(VDW )=24.765 E(ELEC)=67.591 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=3.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-388.151 E(kin)=6966.970 temperature=502.644 | | Etotal =-7355.121 grad(E)=36.157 E(BOND)=2306.981 E(ANGL)=2016.372 | | E(DIHE)=1681.682 E(IMPR)=210.666 E(VDW )=468.808 E(ELEC)=-14090.556 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=35.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.552 E(kin)=68.036 temperature=4.909 | | Etotal =420.123 grad(E)=0.617 E(BOND)=84.162 E(ANGL)=66.986 | | E(DIHE)=111.083 E(IMPR)=12.941 E(VDW )=118.451 E(ELEC)=262.189 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=7.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1126.124 E(kin)=6968.882 temperature=502.781 | | Etotal =-8095.005 grad(E)=35.213 E(BOND)=2193.512 E(ANGL)=2011.721 | | E(DIHE)=1584.700 E(IMPR)=224.687 E(VDW )=487.263 E(ELEC)=-14648.127 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=31.450 | | 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)=-1023.900 E(kin)=6950.445 temperature=501.451 | | Etotal =-7974.346 grad(E)=35.360 E(BOND)=2217.984 E(ANGL)=2057.759 | | E(DIHE)=1582.367 E(IMPR)=221.125 E(VDW )=524.912 E(ELEC)=-14634.540 | | E(HARM)=0.000 E(CDIH)=19.675 E(NCS )=0.000 E(NOE )=36.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.696 E(kin)=38.563 temperature=2.782 | | Etotal =62.605 grad(E)=0.218 E(BOND)=51.390 E(ANGL)=33.221 | | E(DIHE)=5.853 E(IMPR)=8.123 E(VDW )=53.680 E(ELEC)=84.843 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 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)=-515.301 E(kin)=6963.665 temperature=502.405 | | Etotal =-7478.966 grad(E)=35.997 E(BOND)=2289.181 E(ANGL)=2024.649 | | E(DIHE)=1661.819 E(IMPR)=212.758 E(VDW )=480.029 E(ELEC)=-14199.353 | | E(HARM)=0.000 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=35.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=452.212 E(kin)=63.595 temperature=4.588 | | Etotal =450.929 grad(E)=0.645 E(BOND)=86.383 E(ANGL)=63.910 | | E(DIHE)=107.035 E(IMPR)=12.832 E(VDW )=110.926 E(ELEC)=322.151 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1308.366 E(kin)=6933.163 temperature=500.204 | | Etotal =-8241.529 grad(E)=34.862 E(BOND)=2175.934 E(ANGL)=1921.963 | | E(DIHE)=1579.793 E(IMPR)=218.513 E(VDW )=510.644 E(ELEC)=-14698.282 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=32.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1205.457 E(kin)=6951.769 temperature=501.547 | | Etotal =-8157.226 grad(E)=35.186 E(BOND)=2195.076 E(ANGL)=1996.052 | | E(DIHE)=1572.117 E(IMPR)=221.400 E(VDW )=524.608 E(ELEC)=-14713.855 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=31.869 | | 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)=71.277 E(kin)=36.636 temperature=2.643 | | Etotal =81.281 grad(E)=0.217 E(BOND)=40.547 E(ANGL)=46.628 | | E(DIHE)=6.679 E(IMPR)=4.469 E(VDW )=18.280 E(ELEC)=59.670 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=6.373 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-630.327 E(kin)=6961.682 temperature=502.262 | | Etotal =-7592.009 grad(E)=35.862 E(BOND)=2273.497 E(ANGL)=2019.883 | | E(DIHE)=1646.869 E(IMPR)=214.198 E(VDW )=487.459 E(ELEC)=-14285.103 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=34.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=487.252 E(kin)=60.113 temperature=4.337 | | Etotal =484.193 grad(E)=0.668 E(BOND)=87.877 E(ANGL)=62.287 | | E(DIHE)=103.306 E(IMPR)=12.285 E(VDW )=102.886 E(ELEC)=351.914 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=7.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1331.814 E(kin)=6874.151 temperature=495.947 | | Etotal =-8205.965 grad(E)=35.273 E(BOND)=2241.087 E(ANGL)=2020.121 | | E(DIHE)=1568.403 E(IMPR)=213.309 E(VDW )=500.041 E(ELEC)=-14798.214 | | E(HARM)=0.000 E(CDIH)=16.081 E(NCS )=0.000 E(NOE )=33.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1301.446 E(kin)=6933.351 temperature=500.218 | | Etotal =-8234.797 grad(E)=35.023 E(BOND)=2191.608 E(ANGL)=1982.577 | | E(DIHE)=1575.444 E(IMPR)=218.916 E(VDW )=479.969 E(ELEC)=-14731.048 | | E(HARM)=0.000 E(CDIH)=16.052 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.097 E(kin)=35.443 temperature=2.557 | | Etotal =45.433 grad(E)=0.194 E(BOND)=47.690 E(ANGL)=31.119 | | E(DIHE)=6.763 E(IMPR)=8.534 E(VDW )=15.460 E(ELEC)=29.031 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=7.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-726.201 E(kin)=6957.635 temperature=501.970 | | Etotal =-7683.836 grad(E)=35.742 E(BOND)=2261.799 E(ANGL)=2014.554 | | E(DIHE)=1636.665 E(IMPR)=214.872 E(VDW )=486.389 E(ELEC)=-14348.809 | | E(HARM)=0.000 E(CDIH)=16.203 E(NCS )=0.000 E(NOE )=34.492 | | E(COUP)=0.000 E(CARB)=0.000 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)=508.703 E(kin)=58.095 temperature=4.191 | | Etotal =501.835 grad(E)=0.688 E(BOND)=88.120 E(ANGL)=60.284 | | E(DIHE)=98.887 E(IMPR)=11.937 E(VDW )=95.469 E(ELEC)=361.418 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=7.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1355.348 E(kin)=6861.315 temperature=495.021 | | Etotal =-8216.663 grad(E)=35.093 E(BOND)=2242.395 E(ANGL)=1973.096 | | E(DIHE)=1536.952 E(IMPR)=236.186 E(VDW )=569.401 E(ELEC)=-14822.817 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=34.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1338.105 E(kin)=6932.009 temperature=500.121 | | Etotal =-8270.114 grad(E)=34.945 E(BOND)=2187.666 E(ANGL)=2016.727 | | E(DIHE)=1542.983 E(IMPR)=232.312 E(VDW )=498.321 E(ELEC)=-14797.903 | | E(HARM)=0.000 E(CDIH)=18.008 E(NCS )=0.000 E(NOE )=31.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.251 E(kin)=39.962 temperature=2.883 | | Etotal =45.835 grad(E)=0.118 E(BOND)=43.066 E(ANGL)=18.472 | | E(DIHE)=11.934 E(IMPR)=3.956 E(VDW )=33.029 E(ELEC)=30.665 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=3.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-802.689 E(kin)=6954.432 temperature=501.739 | | Etotal =-7757.121 grad(E)=35.642 E(BOND)=2252.532 E(ANGL)=2014.825 | | E(DIHE)=1624.955 E(IMPR)=217.052 E(VDW )=487.880 E(ELEC)=-14404.946 | | E(HARM)=0.000 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=34.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=517.203 E(kin)=56.786 temperature=4.097 | | Etotal =508.150 grad(E)=0.697 E(BOND)=87.335 E(ANGL)=56.772 | | E(DIHE)=97.643 E(IMPR)=12.645 E(VDW )=90.149 E(ELEC)=369.421 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=7.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1516.340 E(kin)=6885.291 temperature=496.751 | | Etotal =-8401.630 grad(E)=34.782 E(BOND)=2230.044 E(ANGL)=1984.196 | | E(DIHE)=1555.075 E(IMPR)=234.167 E(VDW )=377.217 E(ELEC)=-14841.586 | | E(HARM)=0.000 E(CDIH)=29.613 E(NCS )=0.000 E(NOE )=29.644 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.616 E(kin)=6950.533 temperature=501.458 | | Etotal =-8373.150 grad(E)=34.868 E(BOND)=2174.661 E(ANGL)=2002.789 | | E(DIHE)=1535.332 E(IMPR)=234.271 E(VDW )=516.305 E(ELEC)=-14885.002 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=30.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.094 E(kin)=34.022 temperature=2.455 | | Etotal =60.768 grad(E)=0.195 E(BOND)=44.769 E(ANGL)=27.261 | | E(DIHE)=7.389 E(IMPR)=4.545 E(VDW )=73.127 E(ELEC)=45.163 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=5.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-871.570 E(kin)=6953.998 temperature=501.708 | | Etotal =-7825.568 grad(E)=35.556 E(BOND)=2243.880 E(ANGL)=2013.488 | | E(DIHE)=1614.997 E(IMPR)=218.965 E(VDW )=491.039 E(ELEC)=-14458.286 | | E(HARM)=0.000 E(CDIH)=16.577 E(NCS )=0.000 E(NOE )=33.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=525.390 E(kin)=54.740 temperature=3.949 | | Etotal =517.123 grad(E)=0.704 E(BOND)=87.187 E(ANGL)=54.423 | | E(DIHE)=96.302 E(IMPR)=13.180 E(VDW )=88.870 E(ELEC)=379.863 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1457.538 E(kin)=6937.835 temperature=500.542 | | Etotal =-8395.372 grad(E)=34.610 E(BOND)=2195.363 E(ANGL)=1902.707 | | E(DIHE)=1550.224 E(IMPR)=222.089 E(VDW )=442.899 E(ELEC)=-14768.761 | | E(HARM)=0.000 E(CDIH)=25.345 E(NCS )=0.000 E(NOE )=34.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1487.098 E(kin)=6924.062 temperature=499.548 | | Etotal =-8411.161 grad(E)=34.789 E(BOND)=2156.498 E(ANGL)=1992.755 | | E(DIHE)=1539.875 E(IMPR)=223.976 E(VDW )=408.730 E(ELEC)=-14787.737 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=34.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.015 E(kin)=43.511 temperature=3.139 | | Etotal =44.377 grad(E)=0.262 E(BOND)=45.514 E(ANGL)=41.035 | | E(DIHE)=12.184 E(IMPR)=12.218 E(VDW )=29.461 E(ELEC)=32.318 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=3.531 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-933.123 E(kin)=6951.005 temperature=501.492 | | Etotal =-7884.128 grad(E)=35.480 E(BOND)=2235.142 E(ANGL)=2011.415 | | E(DIHE)=1607.485 E(IMPR)=219.466 E(VDW )=482.808 E(ELEC)=-14491.231 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 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)=531.560 E(kin)=54.468 temperature=3.930 | | Etotal =521.281 grad(E)=0.711 E(BOND)=87.953 E(ANGL)=53.598 | | E(DIHE)=94.178 E(IMPR)=13.173 E(VDW )=88.344 E(ELEC)=373.817 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=6.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1487.045 E(kin)=7017.694 temperature=506.303 | | Etotal =-8504.740 grad(E)=34.432 E(BOND)=2169.096 E(ANGL)=1890.258 | | E(DIHE)=1543.454 E(IMPR)=210.082 E(VDW )=395.191 E(ELEC)=-14764.676 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=35.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1446.548 E(kin)=6936.168 temperature=500.421 | | Etotal =-8382.716 grad(E)=34.846 E(BOND)=2160.354 E(ANGL)=1977.187 | | E(DIHE)=1542.367 E(IMPR)=210.685 E(VDW )=376.555 E(ELEC)=-14703.472 | | E(HARM)=0.000 E(CDIH)=18.062 E(NCS )=0.000 E(NOE )=35.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.748 E(kin)=52.646 temperature=3.798 | | Etotal =55.378 grad(E)=0.312 E(BOND)=41.757 E(ANGL)=44.260 | | E(DIHE)=7.007 E(IMPR)=6.197 E(VDW )=46.546 E(ELEC)=60.557 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-979.798 E(kin)=6949.656 temperature=501.394 | | Etotal =-7929.454 grad(E)=35.422 E(BOND)=2228.343 E(ANGL)=2008.303 | | E(DIHE)=1601.565 E(IMPR)=218.668 E(VDW )=473.148 E(ELEC)=-14510.526 | | E(HARM)=0.000 E(CDIH)=17.012 E(NCS )=0.000 E(NOE )=34.032 | | E(COUP)=0.000 E(CARB)=0.000 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)=527.901 E(kin)=54.472 temperature=3.930 | | Etotal =517.547 grad(E)=0.708 E(BOND)=87.483 E(ANGL)=53.726 | | E(DIHE)=91.750 E(IMPR)=12.947 E(VDW )=90.692 E(ELEC)=362.066 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1525.818 E(kin)=6912.335 temperature=498.702 | | Etotal =-8438.153 grad(E)=34.583 E(BOND)=2194.397 E(ANGL)=1984.254 | | E(DIHE)=1563.927 E(IMPR)=235.580 E(VDW )=366.900 E(ELEC)=-14834.363 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=35.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.135 E(kin)=6932.216 temperature=500.136 | | Etotal =-8443.350 grad(E)=34.733 E(BOND)=2145.434 E(ANGL)=1985.707 | | E(DIHE)=1551.672 E(IMPR)=221.432 E(VDW )=363.491 E(ELEC)=-14768.099 | | E(HARM)=0.000 E(CDIH)=19.580 E(NCS )=0.000 E(NOE )=37.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.539 E(kin)=46.369 temperature=3.345 | | Etotal =54.478 grad(E)=0.255 E(BOND)=50.241 E(ANGL)=30.735 | | E(DIHE)=10.890 E(IMPR)=9.418 E(VDW )=33.574 E(ELEC)=29.345 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=4.738 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1024.076 E(kin)=6948.203 temperature=501.290 | | Etotal =-7972.279 grad(E)=35.365 E(BOND)=2221.434 E(ANGL)=2006.420 | | E(DIHE)=1597.407 E(IMPR)=218.898 E(VDW )=464.010 E(ELEC)=-14531.990 | | E(HARM)=0.000 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=34.316 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=526.418 E(kin)=54.059 temperature=3.900 | | Etotal =515.707 grad(E)=0.708 E(BOND)=88.039 E(ANGL)=52.571 | | E(DIHE)=88.975 E(IMPR)=12.713 E(VDW )=92.478 E(ELEC)=353.988 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1649.299 E(kin)=7024.012 temperature=506.759 | | Etotal =-8673.311 grad(E)=34.327 E(BOND)=2144.223 E(ANGL)=1962.374 | | E(DIHE)=1547.806 E(IMPR)=241.464 E(VDW )=315.784 E(ELEC)=-14933.797 | | E(HARM)=0.000 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=39.015 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1555.811 E(kin)=6949.418 temperature=501.377 | | Etotal =-8505.229 grad(E)=34.647 E(BOND)=2132.906 E(ANGL)=2003.442 | | E(DIHE)=1557.919 E(IMPR)=242.502 E(VDW )=370.351 E(ELEC)=-14865.640 | | E(HARM)=0.000 E(CDIH)=20.701 E(NCS )=0.000 E(NOE )=32.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.626 E(kin)=52.422 temperature=3.782 | | Etotal =76.218 grad(E)=0.268 E(BOND)=44.039 E(ANGL)=33.486 | | E(DIHE)=6.424 E(IMPR)=8.789 E(VDW )=43.918 E(ELEC)=57.933 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1064.979 E(kin)=6948.296 temperature=501.296 | | Etotal =-8013.275 grad(E)=35.309 E(BOND)=2214.624 E(ANGL)=2006.191 | | E(DIHE)=1594.370 E(IMPR)=220.714 E(VDW )=456.806 E(ELEC)=-14557.655 | | E(HARM)=0.000 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=34.183 | | E(COUP)=0.000 E(CARB)=0.000 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)=525.405 E(kin)=53.936 temperature=3.891 | | Etotal =515.860 grad(E)=0.711 E(BOND)=88.659 E(ANGL)=51.361 | | E(DIHE)=86.148 E(IMPR)=13.953 E(VDW )=93.089 E(ELEC)=351.896 | | E(HARM)=0.000 E(CDIH)=5.091 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 539182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1611.157 E(kin)=6890.185 temperature=497.104 | | Etotal =-8501.342 grad(E)=34.674 E(BOND)=2171.395 E(ANGL)=1997.308 | | E(DIHE)=1522.137 E(IMPR)=236.958 E(VDW )=272.409 E(ELEC)=-14750.231 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=28.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1667.045 E(kin)=6922.169 temperature=499.411 | | Etotal =-8589.214 grad(E)=34.411 E(BOND)=2118.772 E(ANGL)=1963.504 | | E(DIHE)=1537.768 E(IMPR)=232.892 E(VDW )=317.011 E(ELEC)=-14814.981 | | E(HARM)=0.000 E(CDIH)=18.376 E(NCS )=0.000 E(NOE )=37.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.597 E(kin)=44.642 temperature=3.221 | | Etotal =57.380 grad(E)=0.297 E(BOND)=53.809 E(ANGL)=29.444 | | E(DIHE)=8.961 E(IMPR)=4.323 E(VDW )=22.322 E(ELEC)=63.267 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=3.971 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1107.983 E(kin)=6946.430 temperature=501.162 | | Etotal =-8054.413 grad(E)=35.245 E(BOND)=2207.777 E(ANGL)=2003.142 | | E(DIHE)=1590.327 E(IMPR)=221.584 E(VDW )=446.820 E(ELEC)=-14576.036 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=34.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=529.576 E(kin)=53.749 temperature=3.878 | | Etotal =518.979 grad(E)=0.727 E(BOND)=90.084 E(ANGL)=51.306 | | E(DIHE)=84.319 E(IMPR)=13.855 E(VDW )=96.842 E(ELEC)=345.924 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=6.358 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1427.730 E(kin)=6916.479 temperature=499.001 | | Etotal =-8344.209 grad(E)=34.702 E(BOND)=2158.347 E(ANGL)=1997.921 | | E(DIHE)=1510.684 E(IMPR)=232.762 E(VDW )=292.609 E(ELEC)=-14584.864 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=39.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1518.077 E(kin)=6908.608 temperature=498.433 | | Etotal =-8426.685 grad(E)=34.624 E(BOND)=2130.578 E(ANGL)=1976.899 | | E(DIHE)=1519.029 E(IMPR)=229.162 E(VDW )=311.435 E(ELEC)=-14646.410 | | E(HARM)=0.000 E(CDIH)=17.103 E(NCS )=0.000 E(NOE )=35.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.595 E(kin)=43.532 temperature=3.141 | | Etotal =62.971 grad(E)=0.335 E(BOND)=54.492 E(ANGL)=28.873 | | E(DIHE)=6.600 E(IMPR)=4.768 E(VDW )=43.651 E(ELEC)=38.114 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=3.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1135.323 E(kin)=6943.909 temperature=500.980 | | Etotal =-8079.231 grad(E)=35.204 E(BOND)=2202.631 E(ANGL)=2001.392 | | E(DIHE)=1585.574 E(IMPR)=222.089 E(VDW )=437.795 E(ELEC)=-14580.727 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=34.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=521.878 E(kin)=53.960 temperature=3.893 | | Etotal =510.168 grad(E)=0.725 E(BOND)=90.238 E(ANGL)=50.550 | | E(DIHE)=83.396 E(IMPR)=13.574 E(VDW )=100.103 E(ELEC)=334.800 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=6.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1596.607 E(kin)=6938.045 temperature=500.557 | | Etotal =-8534.652 grad(E)=34.574 E(BOND)=2107.356 E(ANGL)=2024.618 | | E(DIHE)=1541.709 E(IMPR)=220.785 E(VDW )=254.253 E(ELEC)=-14732.746 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=35.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1529.934 E(kin)=6951.699 temperature=501.542 | | Etotal =-8481.633 grad(E)=34.595 E(BOND)=2126.864 E(ANGL)=1983.467 | | E(DIHE)=1505.830 E(IMPR)=225.319 E(VDW )=278.528 E(ELEC)=-14655.323 | | E(HARM)=0.000 E(CDIH)=19.132 E(NCS )=0.000 E(NOE )=34.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.694 E(kin)=40.829 temperature=2.946 | | Etotal =58.096 grad(E)=0.220 E(BOND)=43.860 E(ANGL)=32.500 | | E(DIHE)=17.133 E(IMPR)=3.742 E(VDW )=28.928 E(ELEC)=85.761 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=7.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1159.986 E(kin)=6944.395 temperature=501.015 | | Etotal =-8104.382 grad(E)=35.166 E(BOND)=2197.895 E(ANGL)=2000.272 | | E(DIHE)=1580.590 E(IMPR)=222.291 E(VDW )=427.841 E(ELEC)=-14585.390 | | E(HARM)=0.000 E(CDIH)=17.627 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=514.437 E(kin)=53.268 temperature=3.843 | | Etotal =503.689 grad(E)=0.719 E(BOND)=89.947 E(ANGL)=49.804 | | E(DIHE)=83.133 E(IMPR)=13.199 E(VDW )=104.561 E(ELEC)=325.379 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1500.410 E(kin)=6995.234 temperature=504.683 | | Etotal =-8495.644 grad(E)=34.882 E(BOND)=2078.840 E(ANGL)=1991.866 | | E(DIHE)=1494.991 E(IMPR)=240.486 E(VDW )=308.803 E(ELEC)=-14669.361 | | E(HARM)=0.000 E(CDIH)=17.785 E(NCS )=0.000 E(NOE )=40.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1573.655 E(kin)=6921.151 temperature=499.338 | | Etotal =-8494.806 grad(E)=34.505 E(BOND)=2129.563 E(ANGL)=1983.559 | | E(DIHE)=1520.078 E(IMPR)=241.087 E(VDW )=275.981 E(ELEC)=-14697.326 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=34.106 | | 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)=52.837 E(kin)=52.251 temperature=3.770 | | Etotal =72.689 grad(E)=0.293 E(BOND)=45.838 E(ANGL)=30.059 | | E(DIHE)=17.441 E(IMPR)=10.173 E(VDW )=18.480 E(ELEC)=49.441 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1184.320 E(kin)=6943.028 temperature=500.916 | | Etotal =-8127.348 grad(E)=35.127 E(BOND)=2193.876 E(ANGL)=1999.289 | | E(DIHE)=1577.030 E(IMPR)=223.397 E(VDW )=418.908 E(ELEC)=-14591.974 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=34.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=508.642 E(kin)=53.489 temperature=3.859 | | Etotal =497.523 grad(E)=0.718 E(BOND)=89.424 E(ANGL)=49.022 | | E(DIHE)=82.007 E(IMPR)=13.770 E(VDW )=107.641 E(ELEC)=316.987 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=6.391 | | 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 555751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1580.511 E(kin)=6892.612 temperature=497.279 | | Etotal =-8473.123 grad(E)=35.202 E(BOND)=2189.053 E(ANGL)=2023.110 | | E(DIHE)=1511.185 E(IMPR)=253.771 E(VDW )=283.133 E(ELEC)=-14799.266 | | E(HARM)=0.000 E(CDIH)=15.468 E(NCS )=0.000 E(NOE )=50.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1591.852 E(kin)=6938.888 temperature=500.618 | | Etotal =-8530.740 grad(E)=34.505 E(BOND)=2131.949 E(ANGL)=2010.731 | | E(DIHE)=1492.678 E(IMPR)=245.425 E(VDW )=291.624 E(ELEC)=-14757.450 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=35.181 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.048 E(kin)=44.724 temperature=3.227 | | Etotal =46.581 grad(E)=0.254 E(BOND)=38.773 E(ANGL)=36.715 | | E(DIHE)=10.658 E(IMPR)=9.247 E(VDW )=23.952 E(ELEC)=52.440 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=7.448 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1206.960 E(kin)=6942.798 temperature=500.900 | | Etotal =-8149.758 grad(E)=35.092 E(BOND)=2190.435 E(ANGL)=1999.925 | | E(DIHE)=1572.344 E(IMPR)=224.620 E(VDW )=411.836 E(ELEC)=-14601.167 | | E(HARM)=0.000 E(CDIH)=17.739 E(NCS )=0.000 E(NOE )=34.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=503.112 E(kin)=53.048 temperature=3.827 | | Etotal =492.378 grad(E)=0.715 E(BOND)=88.528 E(ANGL)=48.491 | | E(DIHE)=82.044 E(IMPR)=14.467 E(VDW )=108.742 E(ELEC)=310.625 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=6.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1589.715 E(kin)=6940.959 temperature=500.767 | | Etotal =-8530.674 grad(E)=34.623 E(BOND)=2162.603 E(ANGL)=1993.234 | | E(DIHE)=1518.616 E(IMPR)=237.754 E(VDW )=268.088 E(ELEC)=-14762.579 | | E(HARM)=0.000 E(CDIH)=24.688 E(NCS )=0.000 E(NOE )=26.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1559.616 E(kin)=6931.566 temperature=500.089 | | Etotal =-8491.182 grad(E)=34.519 E(BOND)=2133.615 E(ANGL)=1996.786 | | E(DIHE)=1521.989 E(IMPR)=242.388 E(VDW )=283.936 E(ELEC)=-14729.500 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=39.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.341 E(kin)=55.484 temperature=4.003 | | Etotal =60.008 grad(E)=0.392 E(BOND)=39.526 E(ANGL)=34.721 | | E(DIHE)=10.327 E(IMPR)=5.981 E(VDW )=34.666 E(ELEC)=37.311 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=6.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1225.521 E(kin)=6942.207 temperature=500.857 | | Etotal =-8167.728 grad(E)=35.062 E(BOND)=2187.445 E(ANGL)=1999.759 | | E(DIHE)=1569.694 E(IMPR)=225.555 E(VDW )=405.105 E(ELEC)=-14607.922 | | E(HARM)=0.000 E(CDIH)=17.876 E(NCS )=0.000 E(NOE )=34.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=496.027 E(kin)=53.238 temperature=3.841 | | Etotal =485.467 grad(E)=0.713 E(BOND)=87.567 E(ANGL)=47.870 | | E(DIHE)=80.678 E(IMPR)=14.694 E(VDW )=109.916 E(ELEC)=303.816 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=6.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1701.811 E(kin)=6959.408 temperature=502.098 | | Etotal =-8661.219 grad(E)=33.836 E(BOND)=2105.344 E(ANGL)=1898.001 | | E(DIHE)=1533.565 E(IMPR)=233.109 E(VDW )=296.211 E(ELEC)=-14791.907 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=49.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1701.791 E(kin)=6942.192 temperature=500.856 | | Etotal =-8643.984 grad(E)=34.411 E(BOND)=2119.793 E(ANGL)=1970.901 | | E(DIHE)=1523.114 E(IMPR)=241.837 E(VDW )=300.165 E(ELEC)=-14853.644 | | E(HARM)=0.000 E(CDIH)=19.608 E(NCS )=0.000 E(NOE )=34.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.068 E(kin)=46.285 temperature=3.339 | | Etotal =53.318 grad(E)=0.314 E(BOND)=40.756 E(ANGL)=36.897 | | E(DIHE)=9.635 E(IMPR)=6.247 E(VDW )=19.388 E(ELEC)=34.362 | | E(HARM)=0.000 E(CDIH)=5.210 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1249.335 E(kin)=6942.206 temperature=500.857 | | Etotal =-8191.541 grad(E)=35.030 E(BOND)=2184.062 E(ANGL)=1998.316 | | E(DIHE)=1567.365 E(IMPR)=226.370 E(VDW )=399.858 E(ELEC)=-14620.208 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=34.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=494.602 E(kin)=52.912 temperature=3.817 | | Etotal =484.572 grad(E)=0.713 E(BOND)=87.092 E(ANGL)=47.797 | | E(DIHE)=79.317 E(IMPR)=14.821 E(VDW )=109.632 E(ELEC)=301.025 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1649.142 E(kin)=6929.226 temperature=499.920 | | Etotal =-8578.368 grad(E)=33.877 E(BOND)=2068.820 E(ANGL)=1955.738 | | E(DIHE)=1506.594 E(IMPR)=225.735 E(VDW )=172.113 E(ELEC)=-14552.963 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=31.361 | | 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)=-1704.115 E(kin)=6923.060 temperature=499.476 | | Etotal =-8627.175 grad(E)=34.368 E(BOND)=2117.741 E(ANGL)=1970.942 | | E(DIHE)=1510.437 E(IMPR)=238.749 E(VDW )=226.704 E(ELEC)=-14739.228 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=28.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.068 E(kin)=53.507 temperature=3.860 | | Etotal =66.167 grad(E)=0.362 E(BOND)=33.762 E(ANGL)=28.723 | | E(DIHE)=10.149 E(IMPR)=6.779 E(VDW )=45.673 E(ELEC)=103.294 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=7.255 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1270.991 E(kin)=6941.294 temperature=500.791 | | Etotal =-8212.285 grad(E)=34.998 E(BOND)=2180.904 E(ANGL)=1997.013 | | E(DIHE)=1564.654 E(IMPR)=226.959 E(VDW )=391.612 E(ELEC)=-14625.875 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=34.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=492.365 E(kin)=53.098 temperature=3.831 | | Etotal =482.125 grad(E)=0.714 E(BOND)=86.473 E(ANGL)=47.424 | | E(DIHE)=78.381 E(IMPR)=14.776 E(VDW )=113.604 E(ELEC)=295.722 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=6.773 | | 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 561174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1614.573 E(kin)=6889.119 temperature=497.027 | | Etotal =-8503.692 grad(E)=34.821 E(BOND)=2111.403 E(ANGL)=2058.507 | | E(DIHE)=1467.557 E(IMPR)=239.347 E(VDW )=224.062 E(ELEC)=-14650.319 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=32.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1655.002 E(kin)=6927.197 temperature=499.774 | | Etotal =-8582.199 grad(E)=34.447 E(BOND)=2118.993 E(ANGL)=1999.671 | | E(DIHE)=1479.963 E(IMPR)=238.492 E(VDW )=176.400 E(ELEC)=-14645.884 | | E(HARM)=0.000 E(CDIH)=19.591 E(NCS )=0.000 E(NOE )=30.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.995 E(kin)=44.980 temperature=3.245 | | Etotal =52.522 grad(E)=0.440 E(BOND)=36.526 E(ANGL)=38.757 | | E(DIHE)=8.253 E(IMPR)=6.522 E(VDW )=16.315 E(ELEC)=31.238 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=4.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1288.446 E(kin)=6940.654 temperature=500.745 | | Etotal =-8229.100 grad(E)=34.973 E(BOND)=2178.090 E(ANGL)=1997.134 | | E(DIHE)=1560.804 E(IMPR)=227.483 E(VDW )=381.830 E(ELEC)=-14626.785 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=34.269 | | E(COUP)=0.000 E(CARB)=0.000 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)=487.667 E(kin)=52.837 temperature=3.812 | | Etotal =477.432 grad(E)=0.713 E(BOND)=85.817 E(ANGL)=47.068 | | E(DIHE)=78.604 E(IMPR)=14.701 E(VDW )=119.754 E(ELEC)=289.030 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=6.730 | | 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 561382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1594.593 E(kin)=6900.799 temperature=497.870 | | Etotal =-8495.393 grad(E)=34.969 E(BOND)=2114.356 E(ANGL)=2037.863 | | E(DIHE)=1499.531 E(IMPR)=250.187 E(VDW )=233.968 E(ELEC)=-14683.319 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=31.490 | | 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)=-1627.015 E(kin)=6929.230 temperature=499.921 | | Etotal =-8556.246 grad(E)=34.479 E(BOND)=2120.001 E(ANGL)=1992.492 | | E(DIHE)=1496.776 E(IMPR)=247.149 E(VDW )=262.212 E(ELEC)=-14722.450 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.420 E(kin)=41.421 temperature=2.988 | | Etotal =44.393 grad(E)=0.359 E(BOND)=36.852 E(ANGL)=40.896 | | E(DIHE)=10.193 E(IMPR)=4.557 E(VDW )=14.455 E(ELEC)=24.588 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1303.166 E(kin)=6940.157 temperature=500.709 | | Etotal =-8243.323 grad(E)=34.952 E(BOND)=2175.564 E(ANGL)=1996.932 | | E(DIHE)=1558.020 E(IMPR)=228.338 E(VDW )=376.629 E(ELEC)=-14630.944 | | E(HARM)=0.000 E(CDIH)=18.021 E(NCS )=0.000 E(NOE )=34.116 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=481.929 E(kin)=52.445 temperature=3.784 | | Etotal =471.770 grad(E)=0.709 E(BOND)=85.110 E(ANGL)=46.826 | | E(DIHE)=78.006 E(IMPR)=14.957 E(VDW )=119.673 E(ELEC)=283.396 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=6.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1709.426 E(kin)=6930.808 temperature=500.035 | | Etotal =-8640.234 grad(E)=34.317 E(BOND)=2033.716 E(ANGL)=1976.051 | | E(DIHE)=1513.545 E(IMPR)=233.560 E(VDW )=199.865 E(ELEC)=-14642.917 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=26.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.906 E(kin)=6943.849 temperature=500.975 | | Etotal =-8619.756 grad(E)=34.434 E(BOND)=2116.457 E(ANGL)=1968.836 | | E(DIHE)=1493.519 E(IMPR)=244.094 E(VDW )=227.769 E(ELEC)=-14717.717 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=31.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.061 E(kin)=44.393 temperature=3.203 | | Etotal =44.707 grad(E)=0.203 E(BOND)=36.234 E(ANGL)=26.806 | | E(DIHE)=12.362 E(IMPR)=5.862 E(VDW )=40.908 E(ELEC)=40.356 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=2.856 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1318.697 E(kin)=6940.311 temperature=500.720 | | Etotal =-8259.008 grad(E)=34.930 E(BOND)=2173.102 E(ANGL)=1995.761 | | E(DIHE)=1555.333 E(IMPR)=228.995 E(VDW )=370.427 E(ELEC)=-14634.560 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=33.988 | | 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 1200 steps ----------------------- | E(kin)+E(total)=477.676 E(kin)=52.139 temperature=3.762 | | Etotal =468.012 grad(E)=0.703 E(BOND)=84.476 E(ANGL)=46.506 | | E(DIHE)=77.485 E(IMPR)=15.024 E(VDW )=121.159 E(ELEC)=278.092 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=6.665 | | 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 559843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1710.983 E(kin)=6924.116 temperature=499.552 | | Etotal =-8635.099 grad(E)=34.251 E(BOND)=2083.450 E(ANGL)=1964.575 | | E(DIHE)=1460.509 E(IMPR)=230.513 E(VDW )=203.738 E(ELEC)=-14615.084 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1706.443 E(kin)=6931.188 temperature=500.062 | | Etotal =-8637.631 grad(E)=34.404 E(BOND)=2118.464 E(ANGL)=1967.623 | | E(DIHE)=1483.753 E(IMPR)=225.116 E(VDW )=249.298 E(ELEC)=-14725.446 | | E(HARM)=0.000 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=30.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.855 E(kin)=44.395 temperature=3.203 | | Etotal =49.114 grad(E)=0.176 E(BOND)=38.498 E(ANGL)=39.145 | | E(DIHE)=14.354 E(IMPR)=3.945 E(VDW )=24.809 E(ELEC)=55.077 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1334.207 E(kin)=6939.946 temperature=500.694 | | Etotal =-8274.153 grad(E)=34.909 E(BOND)=2170.916 E(ANGL)=1994.636 | | E(DIHE)=1552.470 E(IMPR)=228.840 E(VDW )=365.581 E(ELEC)=-14638.195 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=33.846 | | 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 1250 steps ----------------------- | E(kin)+E(total)=474.188 E(kin)=51.882 temperature=3.743 | | Etotal =464.623 grad(E)=0.697 E(BOND)=83.813 E(ANGL)=46.562 | | E(DIHE)=77.258 E(IMPR)=14.761 E(VDW )=121.162 E(ELEC)=273.277 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=6.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1563.145 E(kin)=6960.930 temperature=502.208 | | Etotal =-8524.075 grad(E)=34.490 E(BOND)=2114.379 E(ANGL)=1991.758 | | E(DIHE)=1474.606 E(IMPR)=226.500 E(VDW )=117.372 E(ELEC)=-14496.832 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=30.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.744 E(kin)=6913.214 temperature=498.765 | | Etotal =-8513.959 grad(E)=34.527 E(BOND)=2127.437 E(ANGL)=1979.040 | | E(DIHE)=1468.866 E(IMPR)=225.228 E(VDW )=174.047 E(ELEC)=-14533.120 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=30.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.459 E(kin)=46.414 temperature=3.349 | | Etotal =52.426 grad(E)=0.217 E(BOND)=37.278 E(ANGL)=33.631 | | E(DIHE)=4.711 E(IMPR)=5.702 E(VDW )=33.751 E(ELEC)=43.558 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1344.458 E(kin)=6938.918 temperature=500.620 | | Etotal =-8283.376 grad(E)=34.894 E(BOND)=2169.244 E(ANGL)=1994.036 | | E(DIHE)=1549.254 E(IMPR)=228.701 E(VDW )=358.215 E(ELEC)=-14634.154 | | E(HARM)=0.000 E(CDIH)=17.601 E(NCS )=0.000 E(NOE )=33.728 | | 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 1300 steps ----------------------- | E(kin)+E(total)=467.896 E(kin)=51.938 temperature=3.747 | | Etotal =458.044 grad(E)=0.689 E(BOND)=82.933 E(ANGL)=46.229 | | E(DIHE)=77.450 E(IMPR)=14.534 E(VDW )=124.564 E(ELEC)=268.867 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=6.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1530.928 E(kin)=6894.342 temperature=497.404 | | Etotal =-8425.271 grad(E)=34.579 E(BOND)=2152.491 E(ANGL)=1975.358 | | E(DIHE)=1503.822 E(IMPR)=244.839 E(VDW )=169.383 E(ELEC)=-14515.518 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=30.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1593.215 E(kin)=6924.964 temperature=499.613 | | Etotal =-8518.179 grad(E)=34.517 E(BOND)=2116.654 E(ANGL)=1972.674 | | E(DIHE)=1491.156 E(IMPR)=233.039 E(VDW )=145.999 E(ELEC)=-14526.258 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=30.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.074 E(kin)=51.548 temperature=3.719 | | Etotal =64.677 grad(E)=0.338 E(BOND)=43.713 E(ANGL)=32.126 | | E(DIHE)=7.885 E(IMPR)=10.665 E(VDW )=13.592 E(ELEC)=21.233 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=2.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1353.672 E(kin)=6938.401 temperature=500.582 | | Etotal =-8292.073 grad(E)=34.880 E(BOND)=2167.296 E(ANGL)=1993.245 | | E(DIHE)=1547.102 E(IMPR)=228.861 E(VDW )=350.355 E(ELEC)=-14630.158 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=33.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=461.599 E(kin)=51.990 temperature=3.751 | | Etotal =451.835 grad(E)=0.683 E(BOND)=82.417 E(ANGL)=45.962 | | E(DIHE)=76.805 E(IMPR)=14.433 E(VDW )=128.665 E(ELEC)=264.658 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1647.002 E(kin)=6874.054 temperature=495.940 | | Etotal =-8521.056 grad(E)=34.444 E(BOND)=2149.419 E(ANGL)=2013.307 | | E(DIHE)=1481.346 E(IMPR)=249.941 E(VDW )=150.735 E(ELEC)=-14618.843 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=37.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1596.166 E(kin)=6942.928 temperature=500.909 | | Etotal =-8539.094 grad(E)=34.546 E(BOND)=2128.345 E(ANGL)=1965.382 | | E(DIHE)=1490.367 E(IMPR)=241.643 E(VDW )=117.853 E(ELEC)=-14524.492 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=29.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.243 E(kin)=48.311 temperature=3.485 | | Etotal =70.303 grad(E)=0.277 E(BOND)=45.438 E(ANGL)=30.518 | | E(DIHE)=7.945 E(IMPR)=4.889 E(VDW )=32.013 E(ELEC)=88.601 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=4.652 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1362.332 E(kin)=6938.563 temperature=500.594 | | Etotal =-8300.895 grad(E)=34.868 E(BOND)=2165.905 E(ANGL)=1992.250 | | E(DIHE)=1545.076 E(IMPR)=229.318 E(VDW )=342.051 E(ELEC)=-14626.384 | | E(HARM)=0.000 E(CDIH)=17.439 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=455.647 E(kin)=51.870 temperature=3.742 | | Etotal =446.253 grad(E)=0.676 E(BOND)=81.706 E(ANGL)=45.793 | | E(DIHE)=76.167 E(IMPR)=14.400 E(VDW )=133.647 E(ELEC)=261.165 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=6.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1618.532 E(kin)=6855.530 temperature=494.604 | | Etotal =-8474.063 grad(E)=34.925 E(BOND)=2175.475 E(ANGL)=2027.895 | | E(DIHE)=1467.115 E(IMPR)=233.559 E(VDW )=150.491 E(ELEC)=-14587.319 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=38.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1610.850 E(kin)=6928.103 temperature=499.839 | | Etotal =-8538.952 grad(E)=34.597 E(BOND)=2128.155 E(ANGL)=1987.520 | | E(DIHE)=1481.650 E(IMPR)=241.182 E(VDW )=169.842 E(ELEC)=-14596.935 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=31.582 | | 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)=25.779 E(kin)=45.425 temperature=3.277 | | Etotal =48.975 grad(E)=0.284 E(BOND)=33.228 E(ANGL)=29.309 | | E(DIHE)=7.451 E(IMPR)=5.435 E(VDW )=14.358 E(ELEC)=32.306 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=4.334 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1370.902 E(kin)=6938.202 temperature=500.568 | | Etotal =-8309.104 grad(E)=34.859 E(BOND)=2164.603 E(ANGL)=1992.087 | | E(DIHE)=1542.889 E(IMPR)=229.727 E(VDW )=336.113 E(ELEC)=-14625.368 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=33.386 | | 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 1450 steps ----------------------- | E(kin)+E(total)=450.038 E(kin)=51.696 temperature=3.730 | | Etotal =440.732 grad(E)=0.668 E(BOND)=80.816 E(ANGL)=45.333 | | E(DIHE)=75.745 E(IMPR)=14.349 E(VDW )=135.056 E(ELEC)=256.749 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1579.038 E(kin)=6872.919 temperature=495.858 | | Etotal =-8451.956 grad(E)=35.180 E(BOND)=2154.859 E(ANGL)=1970.833 | | E(DIHE)=1471.009 E(IMPR)=231.535 E(VDW )=209.844 E(ELEC)=-14531.187 | | E(HARM)=0.000 E(CDIH)=17.383 E(NCS )=0.000 E(NOE )=23.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1618.547 E(kin)=6926.330 temperature=499.712 | | Etotal =-8544.878 grad(E)=34.647 E(BOND)=2120.858 E(ANGL)=1960.816 | | E(DIHE)=1474.809 E(IMPR)=229.006 E(VDW )=144.796 E(ELEC)=-14522.905 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=32.990 | | 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)=19.630 E(kin)=52.534 temperature=3.790 | | Etotal =56.672 grad(E)=0.413 E(BOND)=35.914 E(ANGL)=37.259 | | E(DIHE)=4.195 E(IMPR)=8.900 E(VDW )=34.771 E(ELEC)=30.195 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1379.157 E(kin)=6937.806 temperature=500.539 | | Etotal =-8316.963 grad(E)=34.852 E(BOND)=2163.145 E(ANGL)=1991.044 | | E(DIHE)=1540.620 E(IMPR)=229.703 E(VDW )=329.736 E(ELEC)=-14621.953 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=33.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=444.716 E(kin)=51.768 temperature=3.735 | | Etotal =435.509 grad(E)=0.662 E(BOND)=80.113 E(ANGL)=45.435 | | E(DIHE)=75.472 E(IMPR)=14.202 E(VDW )=137.302 E(ELEC)=253.163 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=6.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1571.816 E(kin)=6909.031 temperature=498.463 | | Etotal =-8480.847 grad(E)=35.037 E(BOND)=2117.451 E(ANGL)=2027.784 | | E(DIHE)=1482.077 E(IMPR)=208.040 E(VDW )=171.189 E(ELEC)=-14547.608 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=39.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.093 E(kin)=6931.172 temperature=500.061 | | Etotal =-8471.265 grad(E)=34.729 E(BOND)=2122.690 E(ANGL)=1988.143 | | E(DIHE)=1470.263 E(IMPR)=225.003 E(VDW )=191.130 E(ELEC)=-14519.699 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=35.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.967 E(kin)=49.486 temperature=3.570 | | Etotal =52.082 grad(E)=0.287 E(BOND)=30.672 E(ANGL)=41.911 | | E(DIHE)=8.886 E(IMPR)=6.342 E(VDW )=22.407 E(ELEC)=16.783 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1384.348 E(kin)=6937.592 temperature=500.524 | | Etotal =-8321.940 grad(E)=34.848 E(BOND)=2161.840 E(ANGL)=1990.951 | | E(DIHE)=1538.350 E(IMPR)=229.551 E(VDW )=325.265 E(ELEC)=-14618.654 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=33.439 | | 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 1550 steps ----------------------- | E(kin)+E(total)=438.430 E(kin)=51.710 temperature=3.731 | | Etotal =429.395 grad(E)=0.654 E(BOND)=79.326 E(ANGL)=45.329 | | E(DIHE)=75.295 E(IMPR)=14.042 E(VDW )=137.330 E(ELEC)=249.719 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=6.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1569.376 E(kin)=7020.082 temperature=506.475 | | Etotal =-8589.458 grad(E)=34.088 E(BOND)=2046.394 E(ANGL)=1966.649 | | E(DIHE)=1460.183 E(IMPR)=254.438 E(VDW )=83.962 E(ELEC)=-14447.162 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=30.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1558.531 E(kin)=6930.485 temperature=500.011 | | Etotal =-8489.016 grad(E)=34.680 E(BOND)=2122.782 E(ANGL)=2002.688 | | E(DIHE)=1473.382 E(IMPR)=235.065 E(VDW )=99.430 E(ELEC)=-14469.482 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=32.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.549 E(kin)=43.450 temperature=3.135 | | Etotal =44.958 grad(E)=0.348 E(BOND)=33.850 E(ANGL)=27.667 | | E(DIHE)=7.021 E(IMPR)=14.143 E(VDW )=42.594 E(ELEC)=44.355 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=6.323 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1389.791 E(kin)=6937.370 temperature=500.508 | | Etotal =-8327.161 grad(E)=34.843 E(BOND)=2160.619 E(ANGL)=1991.317 | | E(DIHE)=1536.320 E(IMPR)=229.724 E(VDW )=318.207 E(ELEC)=-14613.993 | | E(HARM)=0.000 E(CDIH)=17.247 E(NCS )=0.000 E(NOE )=33.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=432.596 E(kin)=51.487 temperature=3.715 | | Etotal =423.706 grad(E)=0.647 E(BOND)=78.600 E(ANGL)=44.928 | | E(DIHE)=74.976 E(IMPR)=14.078 E(VDW )=140.964 E(ELEC)=247.277 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=6.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1501.330 E(kin)=6945.304 temperature=501.080 | | Etotal =-8446.634 grad(E)=34.831 E(BOND)=2159.988 E(ANGL)=1957.653 | | E(DIHE)=1493.485 E(IMPR)=239.400 E(VDW )=179.874 E(ELEC)=-14516.242 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=25.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1542.984 E(kin)=6921.752 temperature=499.381 | | Etotal =-8464.736 grad(E)=34.816 E(BOND)=2133.876 E(ANGL)=1997.981 | | E(DIHE)=1471.763 E(IMPR)=230.607 E(VDW )=126.103 E(ELEC)=-14469.918 | | E(HARM)=0.000 E(CDIH)=16.662 E(NCS )=0.000 E(NOE )=28.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.056 E(kin)=31.028 temperature=2.239 | | Etotal =35.636 grad(E)=0.226 E(BOND)=40.194 E(ANGL)=30.837 | | E(DIHE)=10.923 E(IMPR)=11.145 E(VDW )=33.157 E(ELEC)=27.634 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1394.433 E(kin)=6936.897 temperature=500.474 | | Etotal =-8331.330 grad(E)=34.842 E(BOND)=2159.809 E(ANGL)=1991.519 | | E(DIHE)=1534.364 E(IMPR)=229.750 E(VDW )=312.386 E(ELEC)=-14609.627 | | E(HARM)=0.000 E(CDIH)=17.229 E(NCS )=0.000 E(NOE )=33.239 | | 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 1650 steps ----------------------- | E(kin)+E(total)=426.814 E(kin)=51.058 temperature=3.684 | | Etotal =417.949 grad(E)=0.638 E(BOND)=77.850 E(ANGL)=44.582 | | E(DIHE)=74.681 E(IMPR)=13.999 E(VDW )=142.781 E(ELEC)=244.798 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=6.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1527.449 E(kin)=6930.742 temperature=500.030 | | Etotal =-8458.191 grad(E)=34.455 E(BOND)=2103.443 E(ANGL)=1998.946 | | E(DIHE)=1503.030 E(IMPR)=216.566 E(VDW )=171.182 E(ELEC)=-14485.201 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=20.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.032 E(kin)=6932.131 temperature=500.130 | | Etotal =-8426.163 grad(E)=34.875 E(BOND)=2147.852 E(ANGL)=2005.472 | | E(DIHE)=1484.134 E(IMPR)=228.819 E(VDW )=223.774 E(ELEC)=-14552.897 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=25.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.276 E(kin)=46.504 temperature=3.355 | | Etotal =49.361 grad(E)=0.246 E(BOND)=36.334 E(ANGL)=37.762 | | E(DIHE)=8.536 E(IMPR)=5.780 E(VDW )=30.447 E(ELEC)=30.526 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=3.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1397.363 E(kin)=6936.757 temperature=500.464 | | Etotal =-8334.120 grad(E)=34.843 E(BOND)=2159.457 E(ANGL)=1991.930 | | E(DIHE)=1532.886 E(IMPR)=229.723 E(VDW )=309.780 E(ELEC)=-14607.958 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=33.004 | | E(COUP)=0.000 E(CARB)=0.000 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)=420.850 E(kin)=50.936 temperature=3.675 | | Etotal =412.155 grad(E)=0.630 E(BOND)=76.976 E(ANGL)=44.459 | | E(DIHE)=74.076 E(IMPR)=13.828 E(VDW )=141.557 E(ELEC)=241.418 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=6.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1430.832 E(kin)=6902.605 temperature=498.000 | | Etotal =-8333.437 grad(E)=34.893 E(BOND)=2182.076 E(ANGL)=2020.256 | | E(DIHE)=1475.138 E(IMPR)=228.821 E(VDW )=145.634 E(ELEC)=-14436.693 | | E(HARM)=0.000 E(CDIH)=23.157 E(NCS )=0.000 E(NOE )=28.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.690 E(kin)=6918.060 temperature=499.115 | | Etotal =-8404.750 grad(E)=34.907 E(BOND)=2142.220 E(ANGL)=1988.474 | | E(DIHE)=1497.098 E(IMPR)=219.079 E(VDW )=133.071 E(ELEC)=-14427.875 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=28.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.056 E(kin)=50.752 temperature=3.662 | | Etotal =57.718 grad(E)=0.338 E(BOND)=34.643 E(ANGL)=37.704 | | E(DIHE)=11.122 E(IMPR)=5.104 E(VDW )=35.980 E(ELEC)=48.288 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1399.915 E(kin)=6936.223 temperature=500.425 | | Etotal =-8336.138 grad(E)=34.845 E(BOND)=2158.965 E(ANGL)=1991.831 | | E(DIHE)=1531.864 E(IMPR)=229.419 E(VDW )=304.731 E(ELEC)=-14602.813 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=32.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=415.086 E(kin)=51.026 temperature=3.681 | | Etotal =406.512 grad(E)=0.624 E(BOND)=76.148 E(ANGL)=44.284 | | E(DIHE)=73.278 E(IMPR)=13.771 E(VDW )=142.722 E(ELEC)=239.967 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1567.712 E(kin)=6990.972 temperature=504.375 | | Etotal =-8558.684 grad(E)=34.352 E(BOND)=2119.566 E(ANGL)=1990.555 | | E(DIHE)=1477.926 E(IMPR)=221.045 E(VDW )=204.309 E(ELEC)=-14613.687 | | E(HARM)=0.000 E(CDIH)=15.893 E(NCS )=0.000 E(NOE )=25.708 | | 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)=-1523.802 E(kin)=6949.391 temperature=501.375 | | Etotal =-8473.193 grad(E)=34.821 E(BOND)=2145.073 E(ANGL)=1995.926 | | E(DIHE)=1476.345 E(IMPR)=220.456 E(VDW )=245.629 E(ELEC)=-14599.731 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=28.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.325 E(kin)=38.867 temperature=2.804 | | Etotal =58.189 grad(E)=0.327 E(BOND)=26.505 E(ANGL)=37.237 | | E(DIHE)=6.818 E(IMPR)=8.085 E(VDW )=31.613 E(ELEC)=53.115 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=2.680 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1403.356 E(kin)=6936.588 temperature=500.452 | | Etotal =-8339.945 grad(E)=34.844 E(BOND)=2158.579 E(ANGL)=1991.945 | | E(DIHE)=1530.322 E(IMPR)=229.170 E(VDW )=303.089 E(ELEC)=-14602.728 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=32.755 | | E(COUP)=0.000 E(CARB)=0.000 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)=409.890 E(kin)=50.773 temperature=3.663 | | Etotal =401.576 grad(E)=0.618 E(BOND)=75.248 E(ANGL)=44.108 | | E(DIHE)=72.835 E(IMPR)=13.724 E(VDW )=141.159 E(ELEC)=236.777 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=6.434 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1509.404 E(kin)=6997.385 temperature=504.838 | | Etotal =-8506.788 grad(E)=34.114 E(BOND)=2132.698 E(ANGL)=1905.125 | | E(DIHE)=1500.165 E(IMPR)=235.607 E(VDW )=78.801 E(ELEC)=-14407.527 | | E(HARM)=0.000 E(CDIH)=16.623 E(NCS )=0.000 E(NOE )=31.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1591.303 E(kin)=6922.555 temperature=499.439 | | Etotal =-8513.858 grad(E)=34.729 E(BOND)=2133.530 E(ANGL)=1982.481 | | E(DIHE)=1494.332 E(IMPR)=227.465 E(VDW )=148.002 E(ELEC)=-14541.545 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=26.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.741 E(kin)=42.317 temperature=3.053 | | Etotal =55.298 grad(E)=0.247 E(BOND)=20.801 E(ANGL)=36.183 | | E(DIHE)=14.898 E(IMPR)=6.786 E(VDW )=24.396 E(ELEC)=60.277 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=5.083 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1408.436 E(kin)=6936.209 temperature=500.424 | | Etotal =-8344.645 grad(E)=34.841 E(BOND)=2157.902 E(ANGL)=1991.689 | | E(DIHE)=1529.349 E(IMPR)=229.124 E(VDW )=298.898 E(ELEC)=-14601.074 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=32.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=405.488 E(kin)=50.615 temperature=3.652 | | Etotal =397.218 grad(E)=0.611 E(BOND)=74.414 E(ANGL)=43.940 | | E(DIHE)=72.123 E(IMPR)=13.586 E(VDW )=141.548 E(ELEC)=233.976 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1464.343 E(kin)=6956.439 temperature=501.884 | | Etotal =-8420.782 grad(E)=34.502 E(BOND)=2140.549 E(ANGL)=1951.356 | | E(DIHE)=1484.693 E(IMPR)=230.702 E(VDW )=138.155 E(ELEC)=-14424.402 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=39.146 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1475.985 E(kin)=6923.959 temperature=499.540 | | Etotal =-8399.944 grad(E)=34.888 E(BOND)=2149.207 E(ANGL)=1980.249 | | E(DIHE)=1502.488 E(IMPR)=225.524 E(VDW )=127.788 E(ELEC)=-14435.532 | | E(HARM)=0.000 E(CDIH)=18.205 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.945 E(kin)=44.537 temperature=3.213 | | Etotal =46.934 grad(E)=0.432 E(BOND)=25.192 E(ANGL)=47.796 | | E(DIHE)=10.743 E(IMPR)=7.861 E(VDW )=45.332 E(ELEC)=36.589 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=3.073 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1410.214 E(kin)=6935.887 temperature=500.401 | | Etotal =-8346.100 grad(E)=34.842 E(BOND)=2157.673 E(ANGL)=1991.388 | | E(DIHE)=1528.642 E(IMPR)=229.029 E(VDW )=294.395 E(ELEC)=-14596.718 | | E(HARM)=0.000 E(CDIH)=16.922 E(NCS )=0.000 E(NOE )=32.568 | | 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 1900 steps ----------------------- | E(kin)+E(total)=400.270 E(kin)=50.502 temperature=3.644 | | Etotal =392.131 grad(E)=0.607 E(BOND)=73.555 E(ANGL)=44.083 | | E(DIHE)=71.318 E(IMPR)=13.479 E(VDW )=142.523 E(ELEC)=232.468 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=6.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1579.666 E(kin)=6914.691 temperature=498.872 | | Etotal =-8494.358 grad(E)=34.474 E(BOND)=2106.722 E(ANGL)=1935.386 | | E(DIHE)=1464.872 E(IMPR)=225.206 E(VDW )=79.752 E(ELEC)=-14354.034 | | E(HARM)=0.000 E(CDIH)=12.477 E(NCS )=0.000 E(NOE )=35.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.802 E(kin)=6943.591 temperature=500.957 | | Etotal =-8499.392 grad(E)=34.918 E(BOND)=2149.915 E(ANGL)=1963.706 | | E(DIHE)=1481.623 E(IMPR)=218.217 E(VDW )=116.998 E(ELEC)=-14479.996 | | E(HARM)=0.000 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=36.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.030 E(kin)=50.192 temperature=3.621 | | Etotal =66.291 grad(E)=0.367 E(BOND)=37.178 E(ANGL)=46.572 | | E(DIHE)=8.289 E(IMPR)=5.983 E(VDW )=23.797 E(ELEC)=42.069 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=5.800 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1413.947 E(kin)=6936.084 temperature=500.415 | | Etotal =-8350.031 grad(E)=34.844 E(BOND)=2157.474 E(ANGL)=1990.678 | | E(DIHE)=1527.436 E(IMPR)=228.752 E(VDW )=289.846 E(ELEC)=-14593.725 | | E(HARM)=0.000 E(CDIH)=16.845 E(NCS )=0.000 E(NOE )=32.663 | | 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 1950 steps ----------------------- | E(kin)+E(total)=395.884 E(kin)=50.509 temperature=3.644 | | Etotal =387.974 grad(E)=0.602 E(BOND)=72.860 E(ANGL)=44.365 | | E(DIHE)=70.802 E(IMPR)=13.449 E(VDW )=143.502 E(ELEC)=230.307 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1646.306 E(kin)=7003.702 temperature=505.294 | | Etotal =-8650.008 grad(E)=34.552 E(BOND)=2123.187 E(ANGL)=1904.024 | | E(DIHE)=1466.987 E(IMPR)=206.850 E(VDW )=173.322 E(ELEC)=-14574.222 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=37.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.132 E(kin)=6941.294 temperature=500.791 | | Etotal =-8489.426 grad(E)=35.012 E(BOND)=2149.467 E(ANGL)=1975.099 | | E(DIHE)=1459.440 E(IMPR)=213.996 E(VDW )=136.741 E(ELEC)=-14471.149 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=34.440 | | 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)=35.376 E(kin)=62.554 temperature=4.513 | | Etotal =80.699 grad(E)=0.590 E(BOND)=40.544 E(ANGL)=39.491 | | E(DIHE)=4.803 E(IMPR)=4.935 E(VDW )=31.446 E(ELEC)=72.290 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=3.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1417.301 E(kin)=6936.214 temperature=500.425 | | Etotal =-8353.516 grad(E)=34.848 E(BOND)=2157.274 E(ANGL)=1990.289 | | E(DIHE)=1525.736 E(IMPR)=228.383 E(VDW )=286.019 E(ELEC)=-14590.660 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=32.707 | | 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 2000 steps ----------------------- | E(kin)+E(total)=391.505 E(kin)=50.851 temperature=3.669 | | Etotal =383.923 grad(E)=0.602 E(BOND)=72.239 E(ANGL)=44.317 | | E(DIHE)=70.717 E(IMPR)=13.500 E(VDW )=143.785 E(ELEC)=228.500 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=6.386 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4650 SELRPN: 0 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.05490 -0.02377 0.00628 ang. mom. [amu A/ps] : 176130.68284-249007.39880-306718.85350 kin. ener. [Kcal/mol] : 1.00536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 12370 exclusions, 4287 interactions(1-4) and 8083 GB exclusions NBONDS: found 561497 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)=-510.618 E(kin)=7064.933 temperature=509.711 | | Etotal =-7575.551 grad(E)=34.102 E(BOND)=2082.805 E(ANGL)=1958.133 | | E(DIHE)=2444.978 E(IMPR)=289.590 E(VDW )=173.322 E(ELEC)=-14574.222 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=37.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-641.699 E(kin)=6892.205 temperature=497.249 | | Etotal =-7533.904 grad(E)=35.045 E(BOND)=2190.390 E(ANGL)=2022.569 | | E(DIHE)=2286.886 E(IMPR)=285.203 E(VDW )=178.143 E(ELEC)=-14535.400 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=20.708 | | 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)=-610.443 E(kin)=6945.043 temperature=501.062 | | Etotal =-7555.487 grad(E)=35.263 E(BOND)=2166.024 E(ANGL)=2012.071 | | E(DIHE)=2330.850 E(IMPR)=265.244 E(VDW )=180.530 E(ELEC)=-14559.267 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=34.742 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.145 E(kin)=67.096 temperature=4.841 | | Etotal =71.617 grad(E)=0.580 E(BOND)=53.090 E(ANGL)=49.307 | | E(DIHE)=40.804 E(IMPR)=10.929 E(VDW )=28.529 E(ELEC)=44.868 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=5.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-626.355 E(kin)=6883.550 temperature=496.625 | | Etotal =-7509.905 grad(E)=35.471 E(BOND)=2212.272 E(ANGL)=2080.485 | | E(DIHE)=2334.036 E(IMPR)=270.862 E(VDW )=88.781 E(ELEC)=-14552.401 | | E(HARM)=0.000 E(CDIH)=21.447 E(NCS )=0.000 E(NOE )=34.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-652.127 E(kin)=6929.397 temperature=499.933 | | Etotal =-7581.524 grad(E)=35.172 E(BOND)=2163.714 E(ANGL)=2046.605 | | E(DIHE)=2314.845 E(IMPR)=265.275 E(VDW )=167.082 E(ELEC)=-14594.535 | | E(HARM)=0.000 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=36.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.289 E(kin)=58.261 temperature=4.203 | | Etotal =64.500 grad(E)=0.477 E(BOND)=40.895 E(ANGL)=49.749 | | E(DIHE)=19.579 E(IMPR)=12.881 E(VDW )=39.479 E(ELEC)=76.357 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-631.285 E(kin)=6937.220 temperature=500.497 | | Etotal =-7568.505 grad(E)=35.217 E(BOND)=2164.869 E(ANGL)=2029.338 | | E(DIHE)=2322.847 E(IMPR)=265.259 E(VDW )=173.806 E(ELEC)=-14576.901 | | E(HARM)=0.000 E(CDIH)=16.658 E(NCS )=0.000 E(NOE )=35.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=41.168 E(kin)=63.319 temperature=4.568 | | Etotal =69.384 grad(E)=0.533 E(BOND)=47.401 E(ANGL)=52.452 | | E(DIHE)=32.988 E(IMPR)=11.945 E(VDW )=35.092 E(ELEC)=65.059 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-742.534 E(kin)=6973.643 temperature=503.125 | | Etotal =-7716.177 grad(E)=35.143 E(BOND)=2114.192 E(ANGL)=2014.756 | | E(DIHE)=2297.496 E(IMPR)=258.451 E(VDW )=134.256 E(ELEC)=-14594.101 | | E(HARM)=0.000 E(CDIH)=26.176 E(NCS )=0.000 E(NOE )=32.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-639.394 E(kin)=6947.575 temperature=501.244 | | Etotal =-7586.968 grad(E)=35.143 E(BOND)=2167.204 E(ANGL)=2005.636 | | E(DIHE)=2306.428 E(IMPR)=260.708 E(VDW )=143.069 E(ELEC)=-14518.969 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=33.061 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.533 E(kin)=53.648 temperature=3.871 | | Etotal =79.361 grad(E)=0.356 E(BOND)=52.004 E(ANGL)=35.389 | | E(DIHE)=13.674 E(IMPR)=3.912 E(VDW )=20.278 E(ELEC)=51.438 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-633.988 E(kin)=6940.672 temperature=500.746 | | Etotal =-7574.660 grad(E)=35.193 E(BOND)=2165.647 E(ANGL)=2021.437 | | E(DIHE)=2317.374 E(IMPR)=263.742 E(VDW )=163.560 E(ELEC)=-14557.590 | | E(HARM)=0.000 E(CDIH)=16.404 E(NCS )=0.000 E(NOE )=34.765 | | E(COUP)=0.000 E(CARB)=0.000 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)=43.562 E(kin)=60.465 temperature=4.362 | | Etotal =73.380 grad(E)=0.483 E(BOND)=48.996 E(ANGL)=48.749 | | E(DIHE)=29.115 E(IMPR)=10.238 E(VDW )=34.176 E(ELEC)=66.705 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-808.778 E(kin)=6960.899 temperature=502.206 | | Etotal =-7769.677 grad(E)=34.883 E(BOND)=2170.701 E(ANGL)=1933.647 | | E(DIHE)=2279.662 E(IMPR)=265.522 E(VDW )=289.649 E(ELEC)=-14761.238 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=38.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-787.920 E(kin)=6937.539 temperature=500.520 | | Etotal =-7725.460 grad(E)=35.018 E(BOND)=2157.241 E(ANGL)=1973.952 | | E(DIHE)=2309.076 E(IMPR)=267.895 E(VDW )=221.822 E(ELEC)=-14703.773 | | E(HARM)=0.000 E(CDIH)=16.683 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 50 steps ----------------------- | E(kin)+E(total)=14.907 E(kin)=38.589 temperature=2.784 | | Etotal =38.398 grad(E)=0.228 E(BOND)=45.401 E(ANGL)=32.882 | | E(DIHE)=14.143 E(IMPR)=11.125 E(VDW )=42.655 E(ELEC)=67.428 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-672.471 E(kin)=6939.889 temperature=500.690 | | Etotal =-7612.360 grad(E)=35.149 E(BOND)=2163.546 E(ANGL)=2009.566 | | E(DIHE)=2315.300 E(IMPR)=264.781 E(VDW )=178.126 E(ELEC)=-14594.136 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=33.985 | | 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 200 steps ----------------------- | E(kin)+E(total)=76.952 E(kin)=55.823 temperature=4.027 | | Etotal =93.118 grad(E)=0.440 E(BOND)=48.260 E(ANGL)=49.754 | | E(DIHE)=26.433 E(IMPR)=10.620 E(VDW )=44.354 E(ELEC)=92.090 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.02060 -0.01568 0.06141 ang. mom. [amu A/ps] : 57554.01742 312835.63026 57265.90774 kin. ener. [Kcal/mol] : 1.23413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-1150.449 E(kin)=6499.088 temperature=468.887 | | Etotal =-7649.536 grad(E)=34.384 E(BOND)=2128.028 E(ANGL)=1990.251 | | E(DIHE)=2279.662 E(IMPR)=371.731 E(VDW )=289.649 E(ELEC)=-14761.238 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=38.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1312.723 E(kin)=6605.977 temperature=476.599 | | Etotal =-7918.700 grad(E)=34.025 E(BOND)=2070.201 E(ANGL)=1936.839 | | E(DIHE)=2286.085 E(IMPR)=307.249 E(VDW )=151.650 E(ELEC)=-14714.700 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1200.485 E(kin)=6605.914 temperature=476.595 | | Etotal =-7806.399 grad(E)=34.600 E(BOND)=2112.658 E(ANGL)=1967.221 | | E(DIHE)=2292.664 E(IMPR)=325.161 E(VDW )=196.578 E(ELEC)=-14752.712 | | E(HARM)=0.000 E(CDIH)=16.353 E(NCS )=0.000 E(NOE )=35.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.569 E(kin)=39.823 temperature=2.873 | | Etotal =80.960 grad(E)=0.256 E(BOND)=39.102 E(ANGL)=26.484 | | E(DIHE)=12.131 E(IMPR)=21.457 E(VDW )=66.962 E(ELEC)=56.545 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=5.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1379.579 E(kin)=6577.310 temperature=474.531 | | Etotal =-7956.889 grad(E)=34.465 E(BOND)=2137.179 E(ANGL)=1882.446 | | E(DIHE)=2301.905 E(IMPR)=276.095 E(VDW )=63.559 E(ELEC)=-14684.476 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=50.603 | | 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)=-1267.741 E(kin)=6592.327 temperature=475.614 | | Etotal =-7860.068 grad(E)=34.512 E(BOND)=2108.076 E(ANGL)=1935.297 | | E(DIHE)=2304.074 E(IMPR)=292.965 E(VDW )=121.366 E(ELEC)=-14669.849 | | E(HARM)=0.000 E(CDIH)=15.348 E(NCS )=0.000 E(NOE )=32.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.130 E(kin)=54.772 temperature=3.952 | | Etotal =77.253 grad(E)=0.315 E(BOND)=42.879 E(ANGL)=36.299 | | E(DIHE)=6.167 E(IMPR)=7.734 E(VDW )=30.625 E(ELEC)=22.700 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=5.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1234.113 E(kin)=6599.121 temperature=476.104 | | Etotal =-7833.233 grad(E)=34.556 E(BOND)=2110.367 E(ANGL)=1951.259 | | E(DIHE)=2298.369 E(IMPR)=309.063 E(VDW )=158.972 E(ELEC)=-14711.280 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=34.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=66.412 E(kin)=48.364 temperature=3.489 | | Etotal =83.554 grad(E)=0.290 E(BOND)=41.098 E(ANGL)=35.557 | | E(DIHE)=11.187 E(IMPR)=22.787 E(VDW )=64.227 E(ELEC)=59.774 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=6.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1342.593 E(kin)=6628.010 temperature=478.189 | | Etotal =-7970.603 grad(E)=34.462 E(BOND)=2085.723 E(ANGL)=1902.751 | | E(DIHE)=2278.814 E(IMPR)=305.249 E(VDW )=235.089 E(ELEC)=-14814.683 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=24.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1353.486 E(kin)=6580.715 temperature=474.777 | | Etotal =-7934.201 grad(E)=34.356 E(BOND)=2090.317 E(ANGL)=1938.466 | | E(DIHE)=2299.779 E(IMPR)=286.091 E(VDW )=168.876 E(ELEC)=-14762.165 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=31.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.169 E(kin)=44.317 temperature=3.197 | | Etotal =55.696 grad(E)=0.210 E(BOND)=34.991 E(ANGL)=30.230 | | E(DIHE)=14.725 E(IMPR)=12.384 E(VDW )=63.066 E(ELEC)=27.056 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=8.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1273.904 E(kin)=6592.985 temperature=475.662 | | Etotal =-7866.889 grad(E)=34.489 E(BOND)=2103.683 E(ANGL)=1946.995 | | E(DIHE)=2298.839 E(IMPR)=301.406 E(VDW )=162.273 E(ELEC)=-14728.242 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 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)=81.516 E(kin)=47.847 temperature=3.452 | | Etotal =89.183 grad(E)=0.282 E(BOND)=40.293 E(ANGL)=34.407 | | E(DIHE)=12.496 E(IMPR)=22.684 E(VDW )=64.013 E(ELEC)=56.580 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=7.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1464.861 E(kin)=6613.092 temperature=477.112 | | Etotal =-8077.954 grad(E)=34.120 E(BOND)=2076.636 E(ANGL)=1852.967 | | E(DIHE)=2316.142 E(IMPR)=284.328 E(VDW )=185.681 E(ELEC)=-14850.662 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=36.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.470 E(kin)=6597.294 temperature=475.973 | | Etotal =-8004.765 grad(E)=34.317 E(BOND)=2083.694 E(ANGL)=1896.473 | | E(DIHE)=2294.953 E(IMPR)=281.496 E(VDW )=205.494 E(ELEC)=-14811.109 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.515 E(kin)=37.476 temperature=2.704 | | Etotal =45.517 grad(E)=0.180 E(BOND)=34.377 E(ANGL)=29.620 | | E(DIHE)=13.344 E(IMPR)=9.048 E(VDW )=14.642 E(ELEC)=59.759 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.338 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1307.296 E(kin)=6594.063 temperature=475.740 | | Etotal =-7901.358 grad(E)=34.446 E(BOND)=2098.686 E(ANGL)=1934.364 | | E(DIHE)=2297.867 E(IMPR)=296.428 E(VDW )=173.078 E(ELEC)=-14748.959 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=31.972 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.528 E(kin)=45.515 temperature=3.284 | | Etotal =100.237 grad(E)=0.271 E(BOND)=39.850 E(ANGL)=39.822 | | E(DIHE)=12.824 E(IMPR)=21.925 E(VDW )=58.967 E(ELEC)=67.686 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.03250 -0.01425 0.08157 ang. mom. [amu A/ps] : 100500.07963 125230.32685-217746.54089 kin. ener. [Kcal/mol] : 2.19839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-1750.909 E(kin)=6196.468 temperature=447.054 | | Etotal =-7947.377 grad(E)=33.718 E(BOND)=2038.313 E(ANGL)=1908.135 | | E(DIHE)=2316.142 E(IMPR)=398.059 E(VDW )=185.681 E(ELEC)=-14850.662 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=36.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2111.123 E(kin)=6354.987 temperature=458.491 | | Etotal =-8466.110 grad(E)=33.362 E(BOND)=2008.450 E(ANGL)=1717.895 | | E(DIHE)=2287.075 E(IMPR)=337.231 E(VDW )=213.277 E(ELEC)=-15078.556 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=28.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.245 E(kin)=6285.496 temperature=453.477 | | Etotal =-8219.740 grad(E)=33.762 E(BOND)=2038.409 E(ANGL)=1824.600 | | E(DIHE)=2297.387 E(IMPR)=343.455 E(VDW )=197.928 E(ELEC)=-14964.625 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=27.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.058 E(kin)=39.295 temperature=2.835 | | Etotal =119.640 grad(E)=0.260 E(BOND)=31.502 E(ANGL)=42.509 | | E(DIHE)=7.486 E(IMPR)=23.163 E(VDW )=13.067 E(ELEC)=56.411 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=3.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2230.818 E(kin)=6299.606 temperature=454.495 | | Etotal =-8530.424 grad(E)=33.296 E(BOND)=1986.685 E(ANGL)=1710.372 | | E(DIHE)=2318.839 E(IMPR)=307.654 E(VDW )=277.261 E(ELEC)=-15175.445 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=34.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.265 E(kin)=6250.608 temperature=450.960 | | Etotal =-8451.873 grad(E)=33.462 E(BOND)=2019.265 E(ANGL)=1787.523 | | E(DIHE)=2295.970 E(IMPR)=321.253 E(VDW )=295.994 E(ELEC)=-15219.638 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=35.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.820 E(kin)=35.718 temperature=2.577 | | Etotal =34.755 grad(E)=0.167 E(BOND)=32.705 E(ANGL)=34.693 | | E(DIHE)=10.005 E(IMPR)=6.975 E(VDW )=42.172 E(ELEC)=62.281 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=5.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2067.755 E(kin)=6268.052 temperature=452.219 | | Etotal =-8335.807 grad(E)=33.612 E(BOND)=2028.837 E(ANGL)=1806.061 | | E(DIHE)=2296.679 E(IMPR)=332.354 E(VDW )=246.961 E(ELEC)=-15092.131 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=31.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.695 E(kin)=41.403 temperature=2.987 | | Etotal =145.713 grad(E)=0.265 E(BOND)=33.505 E(ANGL)=43.000 | | E(DIHE)=8.864 E(IMPR)=20.391 E(VDW )=58.128 E(ELEC)=140.671 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2189.938 E(kin)=6289.413 temperature=453.760 | | Etotal =-8479.350 grad(E)=33.248 E(BOND)=2001.214 E(ANGL)=1819.078 | | E(DIHE)=2265.999 E(IMPR)=342.241 E(VDW )=211.243 E(ELEC)=-15170.307 | | E(HARM)=0.000 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=39.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.720 E(kin)=6231.403 temperature=449.575 | | Etotal =-8452.123 grad(E)=33.474 E(BOND)=2020.676 E(ANGL)=1781.840 | | E(DIHE)=2282.909 E(IMPR)=328.244 E(VDW )=247.293 E(ELEC)=-15156.520 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=32.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.236 E(kin)=35.019 temperature=2.527 | | Etotal =47.321 grad(E)=0.247 E(BOND)=35.875 E(ANGL)=36.719 | | E(DIHE)=11.577 E(IMPR)=10.936 E(VDW )=20.746 E(ELEC)=43.965 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=3.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2118.743 E(kin)=6255.836 temperature=451.338 | | Etotal =-8374.579 grad(E)=33.566 E(BOND)=2026.117 E(ANGL)=1797.987 | | E(DIHE)=2292.089 E(IMPR)=330.984 E(VDW )=247.072 E(ELEC)=-15113.594 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=31.824 | | 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)=148.817 E(kin)=43.012 temperature=3.103 | | Etotal =133.820 grad(E)=0.267 E(BOND)=34.528 E(ANGL)=42.573 | | E(DIHE)=11.798 E(IMPR)=17.912 E(VDW )=48.950 E(ELEC)=121.482 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2137.349 E(kin)=6202.367 temperature=447.480 | | Etotal =-8339.715 grad(E)=33.479 E(BOND)=2095.970 E(ANGL)=1812.595 | | E(DIHE)=2273.464 E(IMPR)=350.088 E(VDW )=233.325 E(ELEC)=-15155.593 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=37.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.095 E(kin)=6228.934 temperature=449.397 | | Etotal =-8431.029 grad(E)=33.508 E(BOND)=2026.597 E(ANGL)=1811.656 | | E(DIHE)=2286.086 E(IMPR)=352.003 E(VDW )=246.575 E(ELEC)=-15202.984 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=36.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.207 E(kin)=40.539 temperature=2.925 | | Etotal =49.860 grad(E)=0.195 E(BOND)=37.576 E(ANGL)=33.352 | | E(DIHE)=11.187 E(IMPR)=13.274 E(VDW )=26.405 E(ELEC)=48.376 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=3.062 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2139.581 E(kin)=6249.110 temperature=450.852 | | Etotal =-8388.691 grad(E)=33.551 E(BOND)=2026.237 E(ANGL)=1801.405 | | E(DIHE)=2290.588 E(IMPR)=336.239 E(VDW )=246.948 E(ELEC)=-15135.942 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=32.874 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.257 E(kin)=43.978 temperature=3.173 | | Etotal =121.037 grad(E)=0.252 E(BOND)=35.316 E(ANGL)=40.896 | | E(DIHE)=11.935 E(IMPR)=19.171 E(VDW )=44.401 E(ELEC)=114.681 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=5.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.03172 0.09672 0.02650 ang. mom. [amu A/ps] :-208375.29382 17485.06085 -71001.48736 kin. ener. [Kcal/mol] : 3.07361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-2197.948 E(kin)=5982.712 temperature=431.633 | | Etotal =-8180.659 grad(E)=33.150 E(BOND)=2057.083 E(ANGL)=1870.503 | | E(DIHE)=2273.464 E(IMPR)=490.123 E(VDW )=233.325 E(ELEC)=-15155.593 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=37.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2828.174 E(kin)=5914.475 temperature=426.710 | | Etotal =-8742.649 grad(E)=32.553 E(BOND)=1983.341 E(ANGL)=1739.467 | | E(DIHE)=2276.515 E(IMPR)=373.460 E(VDW )=212.248 E(ELEC)=-15381.683 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=37.949 | | 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)=-2596.829 E(kin)=5967.456 temperature=430.532 | | Etotal =-8564.284 grad(E)=32.684 E(BOND)=1970.422 E(ANGL)=1779.656 | | E(DIHE)=2281.169 E(IMPR)=410.816 E(VDW )=246.109 E(ELEC)=-15303.989 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=38.430 | | 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 50 steps ----------------------- | E(kin)+E(total)=189.974 E(kin)=47.869 temperature=3.454 | | Etotal =157.705 grad(E)=0.350 E(BOND)=40.585 E(ANGL)=56.436 | | E(DIHE)=6.633 E(IMPR)=25.389 E(VDW )=24.672 E(ELEC)=58.615 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=4.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2886.087 E(kin)=5881.233 temperature=424.311 | | Etotal =-8767.320 grad(E)=32.544 E(BOND)=1950.795 E(ANGL)=1759.878 | | E(DIHE)=2297.426 E(IMPR)=370.798 E(VDW )=349.929 E(ELEC)=-15540.875 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.407 E(kin)=5896.956 temperature=425.446 | | Etotal =-8745.363 grad(E)=32.375 E(BOND)=1944.323 E(ANGL)=1732.692 | | E(DIHE)=2289.443 E(IMPR)=361.207 E(VDW )=295.221 E(ELEC)=-15416.745 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=36.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.816 E(kin)=29.272 temperature=2.112 | | Etotal =35.564 grad(E)=0.208 E(BOND)=29.210 E(ANGL)=26.829 | | E(DIHE)=8.606 E(IMPR)=5.177 E(VDW )=29.293 E(ELEC)=47.837 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=7.079 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2722.618 E(kin)=5932.206 temperature=427.989 | | Etotal =-8654.824 grad(E)=32.530 E(BOND)=1957.373 E(ANGL)=1756.174 | | E(DIHE)=2285.306 E(IMPR)=386.011 E(VDW )=270.665 E(ELEC)=-15360.367 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=37.239 | | 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 100 steps ----------------------- | E(kin)+E(total)=184.513 E(kin)=53.072 temperature=3.829 | | Etotal =145.826 grad(E)=0.326 E(BOND)=37.689 E(ANGL)=50.038 | | E(DIHE)=8.726 E(IMPR)=30.838 E(VDW )=36.557 E(ELEC)=77.721 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=5.969 | | 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 567156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2855.757 E(kin)=5905.674 temperature=426.075 | | Etotal =-8761.431 grad(E)=32.583 E(BOND)=1957.382 E(ANGL)=1750.587 | | E(DIHE)=2299.819 E(IMPR)=348.380 E(VDW )=319.841 E(ELEC)=-15482.208 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=30.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.076 E(kin)=5888.877 temperature=424.863 | | Etotal =-8774.953 grad(E)=32.278 E(BOND)=1940.194 E(ANGL)=1729.018 | | E(DIHE)=2297.016 E(IMPR)=360.761 E(VDW )=311.979 E(ELEC)=-15459.574 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=33.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.141 E(kin)=40.435 temperature=2.917 | | Etotal =51.309 grad(E)=0.294 E(BOND)=28.166 E(ANGL)=34.986 | | E(DIHE)=5.178 E(IMPR)=6.188 E(VDW )=48.567 E(ELEC)=45.106 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2777.104 E(kin)=5917.763 temperature=426.947 | | Etotal =-8694.867 grad(E)=32.446 E(BOND)=1951.647 E(ANGL)=1747.122 | | E(DIHE)=2289.209 E(IMPR)=377.595 E(VDW )=284.436 E(ELEC)=-15393.436 | | E(HARM)=0.000 E(CDIH)=12.556 E(NCS )=0.000 E(NOE )=36.004 | | E(COUP)=0.000 E(CARB)=0.000 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)=170.360 E(kin)=53.291 temperature=3.845 | | Etotal =135.134 grad(E)=0.337 E(BOND)=35.735 E(ANGL)=47.340 | | E(DIHE)=9.496 E(IMPR)=28.079 E(VDW )=45.349 E(ELEC)=83.020 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2931.246 E(kin)=5911.425 temperature=426.490 | | Etotal =-8842.671 grad(E)=32.096 E(BOND)=1930.354 E(ANGL)=1779.258 | | E(DIHE)=2283.947 E(IMPR)=363.231 E(VDW )=292.237 E(ELEC)=-15528.613 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=25.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2919.064 E(kin)=5898.599 temperature=425.564 | | Etotal =-8817.663 grad(E)=32.285 E(BOND)=1938.619 E(ANGL)=1739.182 | | E(DIHE)=2284.377 E(IMPR)=344.863 E(VDW )=302.049 E(ELEC)=-15470.964 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=28.971 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.216 E(kin)=25.817 temperature=1.863 | | Etotal =25.691 grad(E)=0.183 E(BOND)=29.490 E(ANGL)=26.159 | | E(DIHE)=9.618 E(IMPR)=14.540 E(VDW )=7.431 E(ELEC)=28.255 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=5.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2812.594 E(kin)=5912.972 temperature=426.601 | | Etotal =-8725.566 grad(E)=32.405 E(BOND)=1948.390 E(ANGL)=1745.137 | | E(DIHE)=2288.001 E(IMPR)=369.412 E(VDW )=288.840 E(ELEC)=-15412.818 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=34.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.119 E(kin)=48.636 temperature=3.509 | | Etotal =129.183 grad(E)=0.314 E(BOND)=34.742 E(ANGL)=43.171 | | E(DIHE)=9.754 E(IMPR)=29.070 E(VDW )=40.179 E(ELEC)=80.597 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 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] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.02484 -0.05651 0.01376 ang. mom. [amu A/ps] : -89109.87969-166831.61578 91558.23052 kin. ener. [Kcal/mol] : 1.11116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-3068.846 E(kin)=5609.532 temperature=404.709 | | Etotal =-8678.379 grad(E)=31.878 E(BOND)=1894.429 E(ANGL)=1834.183 | | E(DIHE)=2283.947 E(IMPR)=508.523 E(VDW )=292.237 E(ELEC)=-15528.613 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=25.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3528.562 E(kin)=5464.793 temperature=394.267 | | Etotal =-8993.355 grad(E)=31.280 E(BOND)=1863.663 E(ANGL)=1658.736 | | E(DIHE)=2293.003 E(IMPR)=386.590 E(VDW )=277.102 E(ELEC)=-15535.429 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=50.600 | | 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)=-3364.675 E(kin)=5596.752 temperature=403.787 | | Etotal =-8961.427 grad(E)=31.578 E(BOND)=1872.010 E(ANGL)=1694.951 | | E(DIHE)=2285.483 E(IMPR)=398.553 E(VDW )=277.978 E(ELEC)=-15532.859 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=28.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.023 E(kin)=64.786 temperature=4.674 | | Etotal =133.692 grad(E)=0.287 E(BOND)=46.502 E(ANGL)=53.665 | | E(DIHE)=8.655 E(IMPR)=35.176 E(VDW )=11.056 E(ELEC)=20.010 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=7.661 | | 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 568214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3612.143 E(kin)=5544.909 temperature=400.047 | | Etotal =-9157.052 grad(E)=31.333 E(BOND)=1875.237 E(ANGL)=1629.565 | | E(DIHE)=2291.683 E(IMPR)=369.920 E(VDW )=217.466 E(ELEC)=-15576.314 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=26.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.564 E(kin)=5557.649 temperature=400.966 | | Etotal =-9106.213 grad(E)=31.305 E(BOND)=1845.226 E(ANGL)=1662.255 | | E(DIHE)=2289.734 E(IMPR)=362.326 E(VDW )=278.810 E(ELEC)=-15591.445 | | E(HARM)=0.000 E(CDIH)=13.114 E(NCS )=0.000 E(NOE )=33.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.083 E(kin)=35.129 temperature=2.534 | | Etotal =52.228 grad(E)=0.163 E(BOND)=33.878 E(ANGL)=33.544 | | E(DIHE)=5.414 E(IMPR)=10.240 E(VDW )=29.854 E(ELEC)=41.102 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=6.386 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3456.619 E(kin)=5577.200 temperature=402.376 | | Etotal =-9033.820 grad(E)=31.442 E(BOND)=1858.618 E(ANGL)=1678.603 | | E(DIHE)=2287.609 E(IMPR)=380.439 E(VDW )=278.394 E(ELEC)=-15562.152 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=31.196 | | E(COUP)=0.000 E(CARB)=0.000 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)=143.995 E(kin)=55.659 temperature=4.016 | | Etotal =124.666 grad(E)=0.271 E(BOND)=42.830 E(ANGL)=47.643 | | E(DIHE)=7.525 E(IMPR)=31.610 E(VDW )=22.515 E(ELEC)=43.623 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=7.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3637.488 E(kin)=5594.945 temperature=403.657 | | Etotal =-9232.433 grad(E)=31.096 E(BOND)=1802.040 E(ANGL)=1638.974 | | E(DIHE)=2274.045 E(IMPR)=378.222 E(VDW )=296.305 E(ELEC)=-15674.392 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=33.818 | | 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)=-3618.702 E(kin)=5548.091 temperature=400.276 | | Etotal =-9166.793 grad(E)=31.203 E(BOND)=1831.485 E(ANGL)=1655.800 | | E(DIHE)=2280.397 E(IMPR)=361.692 E(VDW )=255.268 E(ELEC)=-15595.735 | | E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=30.053 | | 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)=16.925 E(kin)=34.345 temperature=2.478 | | Etotal =37.761 grad(E)=0.218 E(BOND)=29.397 E(ANGL)=22.611 | | E(DIHE)=8.561 E(IMPR)=17.316 E(VDW )=34.036 E(ELEC)=45.930 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3510.647 E(kin)=5567.497 temperature=401.676 | | Etotal =-9078.144 grad(E)=31.362 E(BOND)=1849.574 E(ANGL)=1671.002 | | E(DIHE)=2285.205 E(IMPR)=374.190 E(VDW )=270.685 E(ELEC)=-15573.346 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=30.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.557 E(kin)=51.447 temperature=3.712 | | Etotal =121.514 grad(E)=0.278 E(BOND)=40.922 E(ANGL)=42.417 | | E(DIHE)=8.587 E(IMPR)=29.055 E(VDW )=29.034 E(ELEC)=47.143 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=7.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3717.720 E(kin)=5543.637 temperature=399.955 | | Etotal =-9261.358 grad(E)=31.153 E(BOND)=1842.393 E(ANGL)=1657.327 | | E(DIHE)=2273.007 E(IMPR)=362.335 E(VDW )=317.896 E(ELEC)=-15758.230 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=26.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3700.017 E(kin)=5553.656 temperature=400.678 | | Etotal =-9253.673 grad(E)=31.079 E(BOND)=1830.773 E(ANGL)=1631.634 | | E(DIHE)=2280.528 E(IMPR)=367.871 E(VDW )=279.512 E(ELEC)=-15692.333 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=34.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.698 E(kin)=34.530 temperature=2.491 | | Etotal =32.073 grad(E)=0.193 E(BOND)=26.225 E(ANGL)=26.165 | | E(DIHE)=8.446 E(IMPR)=7.886 E(VDW )=19.255 E(ELEC)=26.880 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3557.989 E(kin)=5564.037 temperature=401.427 | | Etotal =-9122.027 grad(E)=31.291 E(BOND)=1844.873 E(ANGL)=1661.160 | | E(DIHE)=2284.035 E(IMPR)=372.610 E(VDW )=272.892 E(ELEC)=-15603.093 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=31.699 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.067 E(kin)=48.157 temperature=3.474 | | Etotal =130.799 grad(E)=0.287 E(BOND)=38.654 E(ANGL)=42.558 | | E(DIHE)=8.788 E(IMPR)=25.616 E(VDW )=27.194 E(ELEC)=67.097 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.00413 -0.04433 0.01769 ang. mom. [amu A/ps] : -8855.18651 -34235.13446 77116.29526 kin. ener. [Kcal/mol] : 0.63769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-3810.796 E(kin)=5285.208 temperature=381.310 | | Etotal =-9096.004 grad(E)=31.020 E(BOND)=1809.153 E(ANGL)=1710.986 | | E(DIHE)=2273.007 E(IMPR)=507.269 E(VDW )=317.896 E(ELEC)=-15758.230 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=26.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4338.562 E(kin)=5221.894 temperature=376.742 | | Etotal =-9560.456 grad(E)=30.232 E(BOND)=1739.857 E(ANGL)=1614.127 | | E(DIHE)=2271.648 E(IMPR)=346.990 E(VDW )=375.706 E(ELEC)=-15964.605 | | E(HARM)=0.000 E(CDIH)=24.533 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)=-4192.727 E(kin)=5261.576 temperature=379.605 | | Etotal =-9454.303 grad(E)=30.288 E(BOND)=1755.911 E(ANGL)=1588.845 | | E(DIHE)=2285.405 E(IMPR)=383.406 E(VDW )=337.569 E(ELEC)=-15851.015 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=33.328 | | 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 50 steps ----------------------- | E(kin)+E(total)=157.862 E(kin)=59.734 temperature=4.310 | | Etotal =113.453 grad(E)=0.323 E(BOND)=34.496 E(ANGL)=34.850 | | E(DIHE)=9.358 E(IMPR)=41.292 E(VDW )=15.293 E(ELEC)=42.188 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=2.267 | | 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 571379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4497.797 E(kin)=5177.966 temperature=373.573 | | Etotal =-9675.763 grad(E)=29.963 E(BOND)=1764.031 E(ANGL)=1604.561 | | E(DIHE)=2297.215 E(IMPR)=368.731 E(VDW )=426.540 E(ELEC)=-16174.825 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=28.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4404.010 E(kin)=5215.976 temperature=376.315 | | Etotal =-9619.986 grad(E)=30.008 E(BOND)=1735.913 E(ANGL)=1581.789 | | E(DIHE)=2290.572 E(IMPR)=357.116 E(VDW )=441.302 E(ELEC)=-16065.069 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=24.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.605 E(kin)=31.801 temperature=2.294 | | Etotal =63.023 grad(E)=0.250 E(BOND)=27.721 E(ANGL)=21.154 | | E(DIHE)=9.346 E(IMPR)=16.720 E(VDW )=26.612 E(ELEC)=76.534 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4298.368 E(kin)=5238.776 temperature=377.960 | | Etotal =-9537.144 grad(E)=30.148 E(BOND)=1745.912 E(ANGL)=1585.317 | | E(DIHE)=2287.988 E(IMPR)=370.261 E(VDW )=389.436 E(ELEC)=-15958.042 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=28.958 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.799 E(kin)=53.005 temperature=3.824 | | Etotal =123.630 grad(E)=0.321 E(BOND)=32.851 E(ANGL)=29.042 | | E(DIHE)=9.702 E(IMPR)=34.134 E(VDW )=56.224 E(ELEC)=123.586 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4673.270 E(kin)=5267.014 temperature=379.997 | | Etotal =-9940.284 grad(E)=29.311 E(BOND)=1708.409 E(ANGL)=1489.195 | | E(DIHE)=2271.077 E(IMPR)=349.249 E(VDW )=371.230 E(ELEC)=-16169.333 | | E(HARM)=0.000 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=27.656 | | 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)=-4606.976 E(kin)=5221.191 temperature=376.691 | | Etotal =-9828.167 grad(E)=29.697 E(BOND)=1716.585 E(ANGL)=1533.581 | | E(DIHE)=2284.101 E(IMPR)=348.678 E(VDW )=413.854 E(ELEC)=-16170.628 | | E(HARM)=0.000 E(CDIH)=11.731 E(NCS )=0.000 E(NOE )=33.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.165 E(kin)=26.958 temperature=1.945 | | Etotal =46.774 grad(E)=0.172 E(BOND)=25.011 E(ANGL)=28.149 | | E(DIHE)=9.830 E(IMPR)=9.407 E(VDW )=16.839 E(ELEC)=18.305 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=4.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4401.238 E(kin)=5232.914 temperature=377.537 | | Etotal =-9634.152 grad(E)=29.998 E(BOND)=1736.136 E(ANGL)=1568.072 | | E(DIHE)=2286.693 E(IMPR)=363.067 E(VDW )=397.575 E(ELEC)=-16028.904 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=30.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.477 E(kin)=46.733 temperature=3.372 | | Etotal =172.452 grad(E)=0.352 E(BOND)=33.453 E(ANGL)=37.699 | | E(DIHE)=9.916 E(IMPR)=30.162 E(VDW )=48.316 E(ELEC)=142.607 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4614.006 E(kin)=5154.912 temperature=371.910 | | Etotal =-9768.917 grad(E)=29.693 E(BOND)=1716.674 E(ANGL)=1548.516 | | E(DIHE)=2296.245 E(IMPR)=365.554 E(VDW )=420.698 E(ELEC)=-16157.456 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=31.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4655.611 E(kin)=5187.910 temperature=374.290 | | Etotal =-9843.521 grad(E)=29.626 E(BOND)=1705.925 E(ANGL)=1525.327 | | E(DIHE)=2273.081 E(IMPR)=365.382 E(VDW )=373.226 E(ELEC)=-16132.488 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=33.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.196 E(kin)=33.413 temperature=2.411 | | Etotal =52.273 grad(E)=0.253 E(BOND)=25.810 E(ANGL)=19.985 | | E(DIHE)=11.819 E(IMPR)=9.262 E(VDW )=19.358 E(ELEC)=24.587 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=7.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4464.831 E(kin)=5221.663 temperature=376.726 | | Etotal =-9686.494 grad(E)=29.905 E(BOND)=1728.583 E(ANGL)=1557.386 | | E(DIHE)=2283.290 E(IMPR)=363.645 E(VDW )=391.488 E(ELEC)=-16054.800 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.639 E(kin)=47.925 temperature=3.458 | | Etotal =176.655 grad(E)=0.367 E(BOND)=34.308 E(ANGL)=38.837 | | E(DIHE)=11.975 E(IMPR)=26.548 E(VDW )=44.223 E(ELEC)=131.968 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.06367 0.03847 -0.00088 ang. mom. [amu A/ps] : -739.65729 82038.89169-160333.45889 kin. ener. [Kcal/mol] : 1.53757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-4775.478 E(kin)=4828.425 temperature=348.355 | | Etotal =-9603.903 grad(E)=29.671 E(BOND)=1684.512 E(ANGL)=1599.471 | | E(DIHE)=2296.245 E(IMPR)=511.776 E(VDW )=420.698 E(ELEC)=-16157.456 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=31.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5204.147 E(kin)=4866.184 temperature=351.079 | | Etotal =-10070.331 grad(E)=28.927 E(BOND)=1655.267 E(ANGL)=1440.065 | | E(DIHE)=2275.654 E(IMPR)=347.864 E(VDW )=483.905 E(ELEC)=-16319.433 | | E(HARM)=0.000 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=33.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5058.593 E(kin)=4904.512 temperature=353.844 | | Etotal =-9963.105 grad(E)=29.077 E(BOND)=1689.868 E(ANGL)=1467.985 | | E(DIHE)=2280.564 E(IMPR)=385.950 E(VDW )=430.024 E(ELEC)=-16263.802 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=32.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.350 E(kin)=50.614 temperature=3.652 | | Etotal =130.915 grad(E)=0.298 E(BOND)=37.217 E(ANGL)=33.127 | | E(DIHE)=8.143 E(IMPR)=37.677 E(VDW )=29.300 E(ELEC)=64.515 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5305.712 E(kin)=4895.429 temperature=353.189 | | Etotal =-10201.140 grad(E)=28.787 E(BOND)=1672.990 E(ANGL)=1415.983 | | E(DIHE)=2281.186 E(IMPR)=325.896 E(VDW )=438.947 E(ELEC)=-16367.408 | | E(HARM)=0.000 E(CDIH)=5.302 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5259.868 E(kin)=4864.183 temperature=350.935 | | Etotal =-10124.051 grad(E)=28.875 E(BOND)=1678.098 E(ANGL)=1421.534 | | E(DIHE)=2283.880 E(IMPR)=340.225 E(VDW )=443.246 E(ELEC)=-16337.457 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=34.089 | | 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)=22.513 E(kin)=26.291 temperature=1.897 | | Etotal =32.969 grad(E)=0.158 E(BOND)=17.285 E(ANGL)=24.817 | | E(DIHE)=7.154 E(IMPR)=9.428 E(VDW )=15.623 E(ELEC)=15.860 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5159.230 E(kin)=4884.348 temperature=352.389 | | Etotal =-10043.578 grad(E)=28.976 E(BOND)=1683.983 E(ANGL)=1444.760 | | E(DIHE)=2282.222 E(IMPR)=363.088 E(VDW )=436.635 E(ELEC)=-16300.629 | | E(HARM)=0.000 E(CDIH)=12.898 E(NCS )=0.000 E(NOE )=33.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.279 E(kin)=45.090 temperature=3.253 | | Etotal =124.855 grad(E)=0.259 E(BOND)=29.607 E(ANGL)=37.364 | | E(DIHE)=7.842 E(IMPR)=35.734 E(VDW )=24.392 E(ELEC)=59.692 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5374.824 E(kin)=4875.094 temperature=351.722 | | Etotal =-10249.917 grad(E)=28.344 E(BOND)=1642.266 E(ANGL)=1454.168 | | E(DIHE)=2276.717 E(IMPR)=338.749 E(VDW )=508.619 E(ELEC)=-16504.970 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5359.773 E(kin)=4858.265 temperature=350.508 | | Etotal =-10218.038 grad(E)=28.755 E(BOND)=1670.403 E(ANGL)=1413.852 | | E(DIHE)=2286.507 E(IMPR)=331.456 E(VDW )=457.236 E(ELEC)=-16417.366 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=26.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.168 E(kin)=29.943 temperature=2.160 | | Etotal =28.640 grad(E)=0.242 E(BOND)=23.569 E(ANGL)=30.261 | | E(DIHE)=6.699 E(IMPR)=15.500 E(VDW )=32.062 E(ELEC)=56.383 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=2.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5226.078 E(kin)=4875.654 temperature=351.762 | | Etotal =-10101.732 grad(E)=28.903 E(BOND)=1679.456 E(ANGL)=1434.457 | | E(DIHE)=2283.650 E(IMPR)=352.544 E(VDW )=443.502 E(ELEC)=-16339.542 | | E(HARM)=0.000 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=31.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.890 E(kin)=42.491 temperature=3.066 | | Etotal =132.021 grad(E)=0.274 E(BOND)=28.470 E(ANGL)=38.056 | | E(DIHE)=7.748 E(IMPR)=33.966 E(VDW )=28.873 E(ELEC)=80.396 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=4.774 | | 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 578837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5469.231 E(kin)=4894.800 temperature=353.143 | | Etotal =-10364.031 grad(E)=28.255 E(BOND)=1620.752 E(ANGL)=1421.645 | | E(DIHE)=2277.959 E(IMPR)=341.447 E(VDW )=410.754 E(ELEC)=-16480.018 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=26.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5404.957 E(kin)=4863.301 temperature=350.871 | | Etotal =-10268.259 grad(E)=28.709 E(BOND)=1664.437 E(ANGL)=1402.795 | | E(DIHE)=2284.305 E(IMPR)=339.272 E(VDW )=470.988 E(ELEC)=-16476.247 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=31.631 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.965 E(kin)=33.410 temperature=2.410 | | Etotal =47.296 grad(E)=0.271 E(BOND)=23.215 E(ANGL)=33.531 | | E(DIHE)=7.080 E(IMPR)=8.833 E(VDW )=48.547 E(ELEC)=35.234 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5270.798 E(kin)=4872.566 temperature=351.539 | | Etotal =-10143.363 grad(E)=28.854 E(BOND)=1675.702 E(ANGL)=1426.542 | | E(DIHE)=2283.814 E(IMPR)=349.226 E(VDW )=450.373 E(ELEC)=-16373.718 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=31.335 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.873 E(kin)=40.765 temperature=2.941 | | Etotal =137.226 grad(E)=0.286 E(BOND)=28.016 E(ANGL)=39.436 | | E(DIHE)=7.592 E(IMPR)=30.295 E(VDW )=36.825 E(ELEC)=93.070 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=4.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.01508 -0.02311 -0.01434 ang. mom. [amu A/ps] : -67506.92561 4600.97435 243231.64240 kin. ener. [Kcal/mol] : 0.26869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-5686.936 E(kin)=4517.788 temperature=325.943 | | Etotal =-10204.724 grad(E)=28.369 E(BOND)=1594.689 E(ANGL)=1470.436 | | E(DIHE)=2277.959 E(IMPR)=478.026 E(VDW )=410.754 E(ELEC)=-16480.018 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=26.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6040.072 E(kin)=4493.731 temperature=324.208 | | Etotal =-10533.804 grad(E)=27.594 E(BOND)=1566.238 E(ANGL)=1357.783 | | E(DIHE)=2285.989 E(IMPR)=333.271 E(VDW )=475.686 E(ELEC)=-16592.517 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=29.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5916.175 E(kin)=4547.070 temperature=328.056 | | Etotal =-10463.245 grad(E)=27.832 E(BOND)=1594.610 E(ANGL)=1370.532 | | E(DIHE)=2286.201 E(IMPR)=344.813 E(VDW )=457.248 E(ELEC)=-16565.691 | | E(HARM)=0.000 E(CDIH)=15.382 E(NCS )=0.000 E(NOE )=33.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.307 E(kin)=36.167 temperature=2.609 | | Etotal =97.386 grad(E)=0.201 E(BOND)=26.635 E(ANGL)=37.970 | | E(DIHE)=7.010 E(IMPR)=32.850 E(VDW )=25.109 E(ELEC)=41.075 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6170.159 E(kin)=4456.850 temperature=321.547 | | Etotal =-10627.009 grad(E)=27.683 E(BOND)=1568.616 E(ANGL)=1361.090 | | E(DIHE)=2273.965 E(IMPR)=323.704 E(VDW )=634.660 E(ELEC)=-16828.239 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=26.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6118.331 E(kin)=4520.230 temperature=326.119 | | Etotal =-10638.561 grad(E)=27.547 E(BOND)=1577.719 E(ANGL)=1354.907 | | E(DIHE)=2278.137 E(IMPR)=329.263 E(VDW )=503.687 E(ELEC)=-16724.339 | | E(HARM)=0.000 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=29.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.181 E(kin)=28.636 temperature=2.066 | | Etotal =49.558 grad(E)=0.159 E(BOND)=28.664 E(ANGL)=27.296 | | E(DIHE)=4.869 E(IMPR)=14.961 E(VDW )=46.554 E(ELEC)=60.333 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=5.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6017.253 E(kin)=4533.650 temperature=327.088 | | Etotal =-10550.903 grad(E)=27.690 E(BOND)=1586.165 E(ANGL)=1362.719 | | E(DIHE)=2282.169 E(IMPR)=337.038 E(VDW )=480.467 E(ELEC)=-16645.015 | | E(HARM)=0.000 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.869 E(kin)=35.273 temperature=2.545 | | Etotal =116.850 grad(E)=0.230 E(BOND)=28.928 E(ANGL)=33.977 | | E(DIHE)=7.258 E(IMPR)=26.682 E(VDW )=44.023 E(ELEC)=94.636 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=6.987 | | 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 583954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6201.460 E(kin)=4489.711 temperature=323.918 | | Etotal =-10691.171 grad(E)=27.255 E(BOND)=1580.207 E(ANGL)=1334.964 | | E(DIHE)=2280.171 E(IMPR)=303.476 E(VDW )=560.497 E(ELEC)=-16803.439 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=33.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6170.445 E(kin)=4508.596 temperature=325.280 | | Etotal =-10679.041 grad(E)=27.484 E(BOND)=1576.104 E(ANGL)=1342.335 | | E(DIHE)=2278.127 E(IMPR)=322.449 E(VDW )=573.777 E(ELEC)=-16815.829 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=29.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.423 E(kin)=26.702 temperature=1.926 | | Etotal =30.745 grad(E)=0.185 E(BOND)=23.869 E(ANGL)=17.823 | | E(DIHE)=8.032 E(IMPR)=15.542 E(VDW )=36.266 E(ELEC)=37.179 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6068.317 E(kin)=4525.299 temperature=326.485 | | Etotal =-10593.616 grad(E)=27.621 E(BOND)=1582.811 E(ANGL)=1355.925 | | E(DIHE)=2280.821 E(IMPR)=332.175 E(VDW )=511.571 E(ELEC)=-16701.953 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=31.053 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.071 E(kin)=34.736 temperature=2.506 | | Etotal =114.309 grad(E)=0.237 E(BOND)=27.754 E(ANGL)=31.110 | | E(DIHE)=7.762 E(IMPR)=24.544 E(VDW )=60.541 E(ELEC)=113.646 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=5.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6242.114 E(kin)=4547.935 temperature=328.118 | | Etotal =-10790.049 grad(E)=27.542 E(BOND)=1553.969 E(ANGL)=1338.225 | | E(DIHE)=2289.595 E(IMPR)=306.660 E(VDW )=569.396 E(ELEC)=-16888.903 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=32.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6200.556 E(kin)=4512.287 temperature=325.546 | | Etotal =-10712.843 grad(E)=27.434 E(BOND)=1567.597 E(ANGL)=1347.145 | | E(DIHE)=2270.937 E(IMPR)=315.159 E(VDW )=563.256 E(ELEC)=-16825.330 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=35.445 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.296 E(kin)=29.029 temperature=2.094 | | Etotal =41.536 grad(E)=0.253 E(BOND)=26.798 E(ANGL)=25.403 | | E(DIHE)=7.922 E(IMPR)=18.131 E(VDW )=28.988 E(ELEC)=54.375 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6101.377 E(kin)=4522.046 temperature=326.250 | | Etotal =-10623.423 grad(E)=27.574 E(BOND)=1579.008 E(ANGL)=1353.730 | | E(DIHE)=2278.350 E(IMPR)=327.921 E(VDW )=524.492 E(ELEC)=-16732.797 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=32.151 | | E(COUP)=0.000 E(CARB)=0.000 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)=128.533 E(kin)=33.873 temperature=2.444 | | Etotal =113.563 grad(E)=0.254 E(BOND)=28.296 E(ANGL)=30.028 | | E(DIHE)=8.899 E(IMPR)=24.255 E(VDW )=58.821 E(ELEC)=115.238 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.877 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00576 -0.02896 0.00120 ang. mom. [amu A/ps] : -76487.99716 54306.26789 -80486.30143 kin. ener. [Kcal/mol] : 0.24257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-6388.516 E(kin)=4262.149 temperature=307.500 | | Etotal =-10650.665 grad(E)=27.738 E(BOND)=1526.536 E(ANGL)=1385.952 | | E(DIHE)=2289.595 E(IMPR)=425.750 E(VDW )=569.396 E(ELEC)=-16888.903 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=32.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6846.601 E(kin)=4195.854 temperature=302.717 | | Etotal =-11042.455 grad(E)=27.058 E(BOND)=1504.236 E(ANGL)=1305.433 | | E(DIHE)=2288.057 E(IMPR)=290.533 E(VDW )=506.118 E(ELEC)=-16979.786 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=31.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6668.499 E(kin)=4213.581 temperature=303.996 | | Etotal =-10882.079 grad(E)=27.314 E(BOND)=1533.525 E(ANGL)=1319.624 | | E(DIHE)=2283.025 E(IMPR)=335.511 E(VDW )=522.560 E(ELEC)=-16920.019 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=31.538 | | 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)=122.670 E(kin)=36.475 temperature=2.632 | | Etotal =104.559 grad(E)=0.340 E(BOND)=28.304 E(ANGL)=20.637 | | E(DIHE)=3.990 E(IMPR)=32.189 E(VDW )=26.229 E(ELEC)=49.036 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=2.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6963.709 E(kin)=4172.554 temperature=301.036 | | Etotal =-11136.263 grad(E)=26.872 E(BOND)=1510.892 E(ANGL)=1286.231 | | E(DIHE)=2276.796 E(IMPR)=301.913 E(VDW )=622.355 E(ELEC)=-17184.853 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=38.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.866 E(kin)=4172.350 temperature=301.021 | | Etotal =-11055.217 grad(E)=26.954 E(BOND)=1513.627 E(ANGL)=1293.587 | | E(DIHE)=2291.200 E(IMPR)=319.980 E(VDW )=566.337 E(ELEC)=-17086.948 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=32.607 | | 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)=30.314 E(kin)=26.721 temperature=1.928 | | Etotal =47.738 grad(E)=0.159 E(BOND)=24.927 E(ANGL)=21.085 | | E(DIHE)=6.423 E(IMPR)=16.787 E(VDW )=34.970 E(ELEC)=72.057 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=3.419 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6775.682 E(kin)=4192.966 temperature=302.508 | | Etotal =-10968.648 grad(E)=27.134 E(BOND)=1523.576 E(ANGL)=1306.605 | | E(DIHE)=2287.113 E(IMPR)=327.746 E(VDW )=544.448 E(ELEC)=-17003.484 | | E(HARM)=0.000 E(CDIH)=13.276 E(NCS )=0.000 E(NOE )=32.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.541 E(kin)=38.042 temperature=2.745 | | Etotal =118.743 grad(E)=0.321 E(BOND)=28.464 E(ANGL)=24.591 | | E(DIHE)=6.730 E(IMPR)=26.820 E(VDW )=37.875 E(ELEC)=103.753 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=2.987 | | 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 588854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7001.910 E(kin)=4152.072 temperature=299.558 | | Etotal =-11153.982 grad(E)=26.652 E(BOND)=1466.105 E(ANGL)=1328.844 | | E(DIHE)=2277.317 E(IMPR)=280.853 E(VDW )=627.260 E(ELEC)=-17185.811 | | E(HARM)=0.000 E(CDIH)=18.484 E(NCS )=0.000 E(NOE )=32.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6985.436 E(kin)=4161.685 temperature=300.252 | | Etotal =-11147.122 grad(E)=26.738 E(BOND)=1504.467 E(ANGL)=1277.330 | | E(DIHE)=2278.565 E(IMPR)=307.967 E(VDW )=621.765 E(ELEC)=-17185.515 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=33.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.347 E(kin)=33.735 temperature=2.434 | | Etotal =40.295 grad(E)=0.139 E(BOND)=25.339 E(ANGL)=26.532 | | E(DIHE)=4.601 E(IMPR)=9.480 E(VDW )=10.924 E(ELEC)=22.876 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=3.480 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6845.600 E(kin)=4182.539 temperature=301.756 | | Etotal =-11028.139 grad(E)=27.002 E(BOND)=1517.206 E(ANGL)=1296.847 | | E(DIHE)=2284.263 E(IMPR)=321.153 E(VDW )=570.220 E(ELEC)=-17064.161 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=32.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.682 E(kin)=39.517 temperature=2.851 | | Etotal =130.459 grad(E)=0.331 E(BOND)=28.902 E(ANGL)=28.779 | | E(DIHE)=7.314 E(IMPR)=24.422 E(VDW )=48.214 E(ELEC)=121.303 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7038.176 E(kin)=4190.652 temperature=302.342 | | Etotal =-11228.828 grad(E)=27.031 E(BOND)=1456.754 E(ANGL)=1290.762 | | E(DIHE)=2290.246 E(IMPR)=293.864 E(VDW )=587.163 E(ELEC)=-17191.402 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=32.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6990.117 E(kin)=4164.977 temperature=300.489 | | Etotal =-11155.094 grad(E)=26.730 E(BOND)=1507.161 E(ANGL)=1256.023 | | E(DIHE)=2282.361 E(IMPR)=290.290 E(VDW )=603.148 E(ELEC)=-17141.135 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=33.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.264 E(kin)=34.579 temperature=2.495 | | Etotal =43.552 grad(E)=0.204 E(BOND)=25.750 E(ANGL)=21.238 | | E(DIHE)=5.077 E(IMPR)=13.847 E(VDW )=16.995 E(ELEC)=43.585 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6881.729 E(kin)=4178.148 temperature=301.439 | | Etotal =-11059.878 grad(E)=26.934 E(BOND)=1514.695 E(ANGL)=1286.641 | | E(DIHE)=2283.788 E(IMPR)=313.437 E(VDW )=578.452 E(ELEC)=-17083.404 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=32.927 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.930 E(kin)=39.089 temperature=2.820 | | Etotal =127.518 grad(E)=0.327 E(BOND)=28.481 E(ANGL)=32.349 | | E(DIHE)=6.873 E(IMPR)=25.958 E(VDW )=44.932 E(ELEC)=112.346 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=3.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00170 -0.02784 0.02036 ang. mom. [amu A/ps] : 82011.35335 -53569.61114 59879.53819 kin. ener. [Kcal/mol] : 0.33130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-7353.114 E(kin)=3763.129 temperature=271.497 | | Etotal =-11116.243 grad(E)=27.411 E(BOND)=1432.858 E(ANGL)=1335.245 | | E(DIHE)=2290.246 E(IMPR)=385.862 E(VDW )=587.163 E(ELEC)=-17191.402 | | E(HARM)=0.000 E(CDIH)=11.376 E(NCS )=0.000 E(NOE )=32.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7764.425 E(kin)=3805.994 temperature=274.590 | | Etotal =-11570.420 grad(E)=25.875 E(BOND)=1398.965 E(ANGL)=1231.929 | | E(DIHE)=2293.191 E(IMPR)=289.216 E(VDW )=615.947 E(ELEC)=-17439.868 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=30.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7589.594 E(kin)=3861.834 temperature=278.618 | | Etotal =-11451.428 grad(E)=26.076 E(BOND)=1438.275 E(ANGL)=1206.376 | | E(DIHE)=2288.993 E(IMPR)=290.603 E(VDW )=542.412 E(ELEC)=-17259.137 | | E(HARM)=0.000 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=31.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.898 E(kin)=30.051 temperature=2.168 | | Etotal =107.993 grad(E)=0.307 E(BOND)=28.375 E(ANGL)=24.570 | | E(DIHE)=6.060 E(IMPR)=23.166 E(VDW )=35.195 E(ELEC)=77.952 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=3.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7840.430 E(kin)=3787.369 temperature=273.246 | | Etotal =-11627.800 grad(E)=25.903 E(BOND)=1434.518 E(ANGL)=1189.777 | | E(DIHE)=2276.759 E(IMPR)=292.539 E(VDW )=700.850 E(ELEC)=-17567.774 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=34.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7806.099 E(kin)=3820.563 temperature=275.641 | | Etotal =-11626.661 grad(E)=25.766 E(BOND)=1421.691 E(ANGL)=1186.676 | | E(DIHE)=2285.037 E(IMPR)=289.442 E(VDW )=680.638 E(ELEC)=-17532.862 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=30.353 | | 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)=35.288 E(kin)=22.769 temperature=1.643 | | Etotal =39.210 grad(E)=0.154 E(BOND)=22.596 E(ANGL)=17.241 | | E(DIHE)=5.558 E(IMPR)=8.897 E(VDW )=27.149 E(ELEC)=44.794 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7697.847 E(kin)=3841.198 temperature=277.130 | | Etotal =-11539.045 grad(E)=25.921 E(BOND)=1429.983 E(ANGL)=1196.526 | | E(DIHE)=2287.015 E(IMPR)=290.023 E(VDW )=611.525 E(ELEC)=-17396.000 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=30.736 | | E(COUP)=0.000 E(CARB)=0.000 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)=140.176 E(kin)=33.713 temperature=2.432 | | Etotal =119.485 grad(E)=0.288 E(BOND)=26.956 E(ANGL)=23.398 | | E(DIHE)=6.142 E(IMPR)=17.557 E(VDW )=75.925 E(ELEC)=150.907 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=4.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7908.887 E(kin)=3852.118 temperature=277.917 | | Etotal =-11761.004 grad(E)=25.558 E(BOND)=1397.706 E(ANGL)=1149.483 | | E(DIHE)=2290.464 E(IMPR)=265.993 E(VDW )=702.238 E(ELEC)=-17607.844 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=30.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7864.868 E(kin)=3821.617 temperature=275.717 | | Etotal =-11686.485 grad(E)=25.696 E(BOND)=1414.239 E(ANGL)=1168.100 | | E(DIHE)=2286.922 E(IMPR)=275.272 E(VDW )=694.473 E(ELEC)=-17568.381 | | E(HARM)=0.000 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=32.273 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.578 E(kin)=29.151 temperature=2.103 | | Etotal =36.158 grad(E)=0.196 E(BOND)=33.009 E(ANGL)=17.841 | | E(DIHE)=6.446 E(IMPR)=8.952 E(VDW )=13.625 E(ELEC)=25.268 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7753.520 E(kin)=3834.671 temperature=276.659 | | Etotal =-11588.191 grad(E)=25.846 E(BOND)=1424.735 E(ANGL)=1187.051 | | E(DIHE)=2286.984 E(IMPR)=285.106 E(VDW )=639.174 E(ELEC)=-17453.460 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=31.248 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.379 E(kin)=33.559 temperature=2.421 | | Etotal =121.591 grad(E)=0.282 E(BOND)=30.045 E(ANGL)=25.508 | | E(DIHE)=6.245 E(IMPR)=16.750 E(VDW )=73.715 E(ELEC)=148.318 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7937.215 E(kin)=3804.796 temperature=274.503 | | Etotal =-11742.011 grad(E)=25.259 E(BOND)=1390.051 E(ANGL)=1164.492 | | E(DIHE)=2308.123 E(IMPR)=298.274 E(VDW )=671.535 E(ELEC)=-17612.647 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=23.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7937.906 E(kin)=3813.467 temperature=275.129 | | Etotal =-11751.372 grad(E)=25.551 E(BOND)=1410.196 E(ANGL)=1155.198 | | E(DIHE)=2291.881 E(IMPR)=288.589 E(VDW )=687.237 E(ELEC)=-17622.649 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=28.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.448 E(kin)=25.157 temperature=1.815 | | Etotal =26.449 grad(E)=0.208 E(BOND)=26.782 E(ANGL)=25.083 | | E(DIHE)=6.878 E(IMPR)=13.488 E(VDW )=15.214 E(ELEC)=18.650 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7799.617 E(kin)=3829.370 temperature=276.276 | | Etotal =-11628.987 grad(E)=25.772 E(BOND)=1421.100 E(ANGL)=1179.087 | | E(DIHE)=2288.208 E(IMPR)=285.977 E(VDW )=651.190 E(ELEC)=-17495.757 | | E(HARM)=0.000 E(CDIH)=10.601 E(NCS )=0.000 E(NOE )=30.607 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.902 E(kin)=32.972 temperature=2.379 | | Etotal =127.499 grad(E)=0.295 E(BOND)=29.933 E(ANGL)=28.905 | | E(DIHE)=6.751 E(IMPR)=16.068 E(VDW )=67.575 E(ELEC)=148.165 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=4.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.05476 0.02602 0.00052 ang. mom. [amu A/ps] : -94196.98338 -33222.57243 8133.48173 kin. ener. [Kcal/mol] : 1.02141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-8133.288 E(kin)=3507.061 temperature=253.023 | | Etotal =-11640.348 grad(E)=25.762 E(BOND)=1366.529 E(ANGL)=1206.969 | | E(DIHE)=2308.123 E(IMPR)=380.982 E(VDW )=671.535 E(ELEC)=-17612.647 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=23.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8557.923 E(kin)=3478.004 temperature=250.926 | | Etotal =-12035.926 grad(E)=25.111 E(BOND)=1389.173 E(ANGL)=1108.509 | | E(DIHE)=2275.995 E(IMPR)=274.777 E(VDW )=665.910 E(ELEC)=-17782.409 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=26.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8403.297 E(kin)=3517.019 temperature=253.741 | | Etotal =-11920.316 grad(E)=25.436 E(BOND)=1379.149 E(ANGL)=1130.206 | | E(DIHE)=2283.998 E(IMPR)=294.203 E(VDW )=663.352 E(ELEC)=-17709.471 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=29.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.877 E(kin)=37.504 temperature=2.706 | | Etotal =101.360 grad(E)=0.350 E(BOND)=25.658 E(ANGL)=32.052 | | E(DIHE)=8.265 E(IMPR)=18.068 E(VDW )=11.161 E(ELEC)=46.644 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8729.364 E(kin)=3496.824 temperature=252.284 | | Etotal =-12226.188 grad(E)=24.808 E(BOND)=1343.678 E(ANGL)=1050.958 | | E(DIHE)=2270.660 E(IMPR)=267.935 E(VDW )=719.764 E(ELEC)=-17927.138 | | E(HARM)=0.000 E(CDIH)=14.620 E(NCS )=0.000 E(NOE )=33.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8638.553 E(kin)=3486.819 temperature=251.562 | | Etotal =-12125.372 grad(E)=25.019 E(BOND)=1346.796 E(ANGL)=1105.496 | | E(DIHE)=2273.100 E(IMPR)=267.549 E(VDW )=681.922 E(ELEC)=-17843.148 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=32.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.709 E(kin)=25.672 temperature=1.852 | | Etotal =50.373 grad(E)=0.161 E(BOND)=25.842 E(ANGL)=25.840 | | E(DIHE)=4.563 E(IMPR)=8.688 E(VDW )=29.076 E(ELEC)=58.827 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=3.509 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8520.925 E(kin)=3501.919 temperature=252.652 | | Etotal =-12022.844 grad(E)=25.227 E(BOND)=1362.973 E(ANGL)=1117.851 | | E(DIHE)=2278.549 E(IMPR)=280.876 E(VDW )=672.637 E(ELEC)=-17776.309 | | E(HARM)=0.000 E(CDIH)=9.681 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 100 steps ----------------------- | E(kin)+E(total)=150.011 E(kin)=35.508 temperature=2.562 | | Etotal =130.068 grad(E)=0.343 E(BOND)=30.410 E(ANGL)=31.625 | | E(DIHE)=8.617 E(IMPR)=19.457 E(VDW )=23.900 E(ELEC)=85.355 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=3.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8709.379 E(kin)=3448.255 temperature=248.780 | | Etotal =-12157.634 grad(E)=25.049 E(BOND)=1361.427 E(ANGL)=1112.148 | | E(DIHE)=2269.893 E(IMPR)=259.905 E(VDW )=808.970 E(ELEC)=-18010.228 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=29.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8727.102 E(kin)=3461.956 temperature=249.769 | | Etotal =-12189.058 grad(E)=24.848 E(BOND)=1343.691 E(ANGL)=1089.697 | | E(DIHE)=2268.572 E(IMPR)=271.903 E(VDW )=766.918 E(ELEC)=-17968.991 | | E(HARM)=0.000 E(CDIH)=10.488 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 50 steps ----------------------- | E(kin)+E(total)=11.311 E(kin)=17.965 temperature=1.296 | | Etotal =20.947 grad(E)=0.190 E(BOND)=20.411 E(ANGL)=20.660 | | E(DIHE)=5.330 E(IMPR)=10.187 E(VDW )=26.829 E(ELEC)=27.539 | | E(HARM)=0.000 E(CDIH)=1.806 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8589.651 E(kin)=3488.598 temperature=251.691 | | Etotal =-12078.249 grad(E)=25.101 E(BOND)=1356.545 E(ANGL)=1108.466 | | E(DIHE)=2275.223 E(IMPR)=277.885 E(VDW )=704.064 E(ELEC)=-17840.537 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=30.154 | | E(COUP)=0.000 E(CARB)=0.000 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)=156.497 E(kin)=36.097 temperature=2.604 | | Etotal =132.530 grad(E)=0.350 E(BOND)=28.948 E(ANGL)=31.388 | | E(DIHE)=9.005 E(IMPR)=17.461 E(VDW )=50.951 E(ELEC)=115.586 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=3.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8859.414 E(kin)=3442.704 temperature=248.380 | | Etotal =-12302.119 grad(E)=24.663 E(BOND)=1366.565 E(ANGL)=1085.932 | | E(DIHE)=2270.342 E(IMPR)=274.246 E(VDW )=739.709 E(ELEC)=-18082.806 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=32.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8794.785 E(kin)=3482.832 temperature=251.275 | | Etotal =-12277.618 grad(E)=24.690 E(BOND)=1335.647 E(ANGL)=1087.308 | | E(DIHE)=2264.263 E(IMPR)=260.976 E(VDW )=787.707 E(ELEC)=-18056.462 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=31.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.806 E(kin)=23.123 temperature=1.668 | | Etotal =48.504 grad(E)=0.190 E(BOND)=21.151 E(ANGL)=21.684 | | E(DIHE)=6.756 E(IMPR)=15.214 E(VDW )=22.430 E(ELEC)=42.939 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=3.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8640.934 E(kin)=3487.157 temperature=251.587 | | Etotal =-12128.091 grad(E)=24.998 E(BOND)=1351.321 E(ANGL)=1103.177 | | E(DIHE)=2272.483 E(IMPR)=273.658 E(VDW )=724.975 E(ELEC)=-17894.518 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=30.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.947 E(kin)=33.424 temperature=2.411 | | Etotal =145.650 grad(E)=0.364 E(BOND)=28.674 E(ANGL)=30.666 | | E(DIHE)=9.734 E(IMPR)=18.443 E(VDW )=58.177 E(ELEC)=138.647 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=3.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.00297 0.01761 -0.01103 ang. mom. [amu A/ps] : 508.07852 110275.30851 72964.75775 kin. ener. [Kcal/mol] : 0.12244 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-9110.909 E(kin)=3097.336 temperature=223.462 | | Etotal =-12208.245 grad(E)=25.399 E(BOND)=1342.092 E(ANGL)=1125.945 | | E(DIHE)=2270.342 E(IMPR)=352.580 E(VDW )=739.709 E(ELEC)=-18082.806 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9475.552 E(kin)=3115.540 temperature=224.776 | | Etotal =-12591.091 grad(E)=24.352 E(BOND)=1295.863 E(ANGL)=1032.254 | | E(DIHE)=2259.390 E(IMPR)=259.791 E(VDW )=764.461 E(ELEC)=-18244.449 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=26.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9333.240 E(kin)=3163.131 temperature=228.209 | | Etotal =-12496.371 grad(E)=24.516 E(BOND)=1290.459 E(ANGL)=1033.340 | | E(DIHE)=2264.320 E(IMPR)=263.204 E(VDW )=763.759 E(ELEC)=-18150.072 | | E(HARM)=0.000 E(CDIH)=10.977 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.371 E(kin)=29.461 temperature=2.125 | | Etotal =95.671 grad(E)=0.260 E(BOND)=24.006 E(ANGL)=27.852 | | E(DIHE)=5.819 E(IMPR)=19.883 E(VDW )=15.055 E(ELEC)=47.345 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=1.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9575.572 E(kin)=3086.856 temperature=222.706 | | Etotal =-12662.428 grad(E)=24.052 E(BOND)=1276.061 E(ANGL)=987.515 | | E(DIHE)=2267.580 E(IMPR)=260.282 E(VDW )=851.978 E(ELEC)=-18347.375 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9520.940 E(kin)=3129.886 temperature=225.811 | | Etotal =-12650.826 grad(E)=24.200 E(BOND)=1268.243 E(ANGL)=994.661 | | E(DIHE)=2270.891 E(IMPR)=266.807 E(VDW )=816.478 E(ELEC)=-18308.037 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=26.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.024 E(kin)=22.520 temperature=1.625 | | Etotal =34.755 grad(E)=0.115 E(BOND)=19.066 E(ANGL)=14.984 | | E(DIHE)=5.270 E(IMPR)=8.270 E(VDW )=15.187 E(ELEC)=36.147 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9427.090 E(kin)=3146.508 temperature=227.010 | | Etotal =-12573.599 grad(E)=24.358 E(BOND)=1279.351 E(ANGL)=1014.000 | | E(DIHE)=2267.605 E(IMPR)=265.005 E(VDW )=790.119 E(ELEC)=-18229.054 | | E(HARM)=0.000 E(CDIH)=12.366 E(NCS )=0.000 E(NOE )=27.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.670 E(kin)=31.046 temperature=2.240 | | Etotal =105.568 grad(E)=0.256 E(BOND)=24.358 E(ANGL)=29.566 | | E(DIHE)=6.451 E(IMPR)=15.334 E(VDW )=30.389 E(ELEC)=89.511 | | E(HARM)=0.000 E(CDIH)=2.740 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 601419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9573.794 E(kin)=3096.335 temperature=223.390 | | Etotal =-12670.129 grad(E)=24.364 E(BOND)=1279.839 E(ANGL)=1000.572 | | E(DIHE)=2271.596 E(IMPR)=264.366 E(VDW )=707.579 E(ELEC)=-18234.649 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=28.894 | | 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)=-9566.683 E(kin)=3119.060 temperature=225.030 | | Etotal =-12685.743 grad(E)=24.149 E(BOND)=1268.283 E(ANGL)=997.796 | | E(DIHE)=2268.360 E(IMPR)=250.550 E(VDW )=774.078 E(ELEC)=-18288.073 | | E(HARM)=0.000 E(CDIH)=11.631 E(NCS )=0.000 E(NOE )=31.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.623 E(kin)=22.997 temperature=1.659 | | Etotal =23.985 grad(E)=0.200 E(BOND)=21.491 E(ANGL)=19.550 | | E(DIHE)=3.634 E(IMPR)=9.841 E(VDW )=41.104 E(ELEC)=49.095 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=3.079 | | 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)=-9473.621 E(kin)=3137.359 temperature=226.350 | | Etotal =-12610.980 grad(E)=24.288 E(BOND)=1275.662 E(ANGL)=1008.599 | | E(DIHE)=2267.857 E(IMPR)=260.187 E(VDW )=784.772 E(ELEC)=-18248.727 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=28.550 | | E(COUP)=0.000 E(CARB)=0.000 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)=121.366 E(kin)=31.405 temperature=2.266 | | Etotal =102.060 grad(E)=0.258 E(BOND)=24.015 E(ANGL)=27.722 | | E(DIHE)=5.680 E(IMPR)=15.345 E(VDW )=35.157 E(ELEC)=83.181 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9624.356 E(kin)=3118.061 temperature=224.958 | | Etotal =-12742.418 grad(E)=24.252 E(BOND)=1275.384 E(ANGL)=1011.536 | | E(DIHE)=2263.307 E(IMPR)=261.017 E(VDW )=761.445 E(ELEC)=-18355.487 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=29.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9590.280 E(kin)=3125.559 temperature=225.499 | | Etotal =-12715.839 grad(E)=24.088 E(BOND)=1266.837 E(ANGL)=989.995 | | E(DIHE)=2265.052 E(IMPR)=264.741 E(VDW )=749.879 E(ELEC)=-18289.878 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=27.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.469 E(kin)=23.149 temperature=1.670 | | Etotal =30.209 grad(E)=0.173 E(BOND)=19.210 E(ANGL)=16.365 | | E(DIHE)=3.808 E(IMPR)=8.261 E(VDW )=21.553 E(ELEC)=41.625 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=2.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9502.786 E(kin)=3134.409 temperature=226.137 | | Etotal =-12637.195 grad(E)=24.238 E(BOND)=1273.455 E(ANGL)=1003.948 | | E(DIHE)=2267.156 E(IMPR)=261.325 E(VDW )=776.049 E(ELEC)=-18259.015 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 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)=117.020 E(kin)=29.996 temperature=2.164 | | Etotal =100.508 grad(E)=0.255 E(BOND)=23.225 E(ANGL)=26.612 | | E(DIHE)=5.413 E(IMPR)=14.055 E(VDW )=35.657 E(ELEC)=77.071 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.014 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.00103 -0.00166 -0.01984 ang. mom. [amu A/ps] : -45503.41027 18833.70901 86323.35132 kin. ener. [Kcal/mol] : 0.11042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-9938.553 E(kin)=2766.414 temperature=199.587 | | Etotal =-12704.966 grad(E)=24.440 E(BOND)=1255.594 E(ANGL)=1050.539 | | E(DIHE)=2263.307 E(IMPR)=279.255 E(VDW )=761.445 E(ELEC)=-18355.487 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=29.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10320.112 E(kin)=2780.063 temperature=200.572 | | Etotal =-13100.174 grad(E)=22.957 E(BOND)=1198.388 E(ANGL)=924.325 | | E(DIHE)=2279.034 E(IMPR)=247.382 E(VDW )=836.669 E(ELEC)=-18625.467 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=29.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10169.864 E(kin)=2818.215 temperature=203.325 | | Etotal =-12988.080 grad(E)=23.289 E(BOND)=1200.776 E(ANGL)=951.344 | | E(DIHE)=2273.465 E(IMPR)=252.035 E(VDW )=775.377 E(ELEC)=-18479.321 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.351 E(kin)=26.344 temperature=1.901 | | Etotal =105.856 grad(E)=0.315 E(BOND)=18.762 E(ANGL)=20.955 | | E(DIHE)=4.529 E(IMPR)=10.669 E(VDW )=19.620 E(ELEC)=90.666 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=1.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10410.677 E(kin)=2789.762 temperature=201.272 | | Etotal =-13200.439 grad(E)=22.695 E(BOND)=1200.237 E(ANGL)=891.897 | | E(DIHE)=2265.744 E(IMPR)=257.755 E(VDW )=939.257 E(ELEC)=-18791.480 | | E(HARM)=0.000 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10355.637 E(kin)=2783.370 temperature=200.811 | | Etotal =-13139.007 grad(E)=22.935 E(BOND)=1192.976 E(ANGL)=916.916 | | E(DIHE)=2269.874 E(IMPR)=236.166 E(VDW )=920.106 E(ELEC)=-18714.014 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=28.130 | | 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)=30.949 E(kin)=17.537 temperature=1.265 | | Etotal =37.707 grad(E)=0.154 E(BOND)=18.310 E(ANGL)=14.897 | | E(DIHE)=6.591 E(IMPR)=10.455 E(VDW )=24.307 E(ELEC)=53.637 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=3.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10262.750 E(kin)=2800.793 temperature=202.068 | | Etotal =-13063.543 grad(E)=23.112 E(BOND)=1196.876 E(ANGL)=934.130 | | E(DIHE)=2271.669 E(IMPR)=244.101 E(VDW )=847.741 E(ELEC)=-18596.668 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=28.637 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.335 E(kin)=28.361 temperature=2.046 | | Etotal =109.583 grad(E)=0.305 E(BOND)=18.943 E(ANGL)=25.037 | | E(DIHE)=5.933 E(IMPR)=13.211 E(VDW )=75.660 E(ELEC)=138.993 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=2.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10432.146 E(kin)=2766.784 temperature=199.614 | | Etotal =-13198.930 grad(E)=22.596 E(BOND)=1202.115 E(ANGL)=927.543 | | E(DIHE)=2286.474 E(IMPR)=217.454 E(VDW )=907.535 E(ELEC)=-18780.688 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=30.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10422.724 E(kin)=2774.281 temperature=200.155 | | Etotal =-13197.005 grad(E)=22.757 E(BOND)=1190.150 E(ANGL)=914.861 | | E(DIHE)=2275.845 E(IMPR)=236.317 E(VDW )=919.701 E(ELEC)=-18772.959 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=26.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.814 E(kin)=18.201 temperature=1.313 | | Etotal =18.487 grad(E)=0.209 E(BOND)=23.309 E(ANGL)=15.493 | | E(DIHE)=6.459 E(IMPR)=12.432 E(VDW )=13.594 E(ELEC)=11.716 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10316.075 E(kin)=2791.955 temperature=201.430 | | Etotal =-13108.030 grad(E)=22.993 E(BOND)=1194.634 E(ANGL)=927.707 | | E(DIHE)=2273.061 E(IMPR)=241.506 E(VDW )=871.728 E(ELEC)=-18655.432 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=27.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.179 E(kin)=28.334 temperature=2.044 | | Etotal =109.899 grad(E)=0.323 E(BOND)=20.746 E(ANGL)=24.092 | | E(DIHE)=6.422 E(IMPR)=13.466 E(VDW )=70.913 E(ELEC)=140.824 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10434.150 E(kin)=2773.937 temperature=200.130 | | Etotal =-13208.087 grad(E)=22.649 E(BOND)=1183.817 E(ANGL)=917.465 | | E(DIHE)=2276.998 E(IMPR)=239.932 E(VDW )=869.195 E(ELEC)=-18733.081 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=26.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10432.857 E(kin)=2772.654 temperature=200.038 | | Etotal =-13205.512 grad(E)=22.621 E(BOND)=1182.725 E(ANGL)=910.451 | | E(DIHE)=2277.937 E(IMPR)=232.534 E(VDW )=872.281 E(ELEC)=-18719.593 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=26.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.128 E(kin)=15.641 temperature=1.128 | | Etotal =16.929 grad(E)=0.183 E(BOND)=20.255 E(ANGL)=13.324 | | E(DIHE)=5.552 E(IMPR)=9.437 E(VDW )=13.415 E(ELEC)=16.635 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10345.271 E(kin)=2787.130 temperature=201.082 | | Etotal =-13132.401 grad(E)=22.900 E(BOND)=1191.657 E(ANGL)=923.393 | | E(DIHE)=2274.280 E(IMPR)=239.263 E(VDW )=871.866 E(ELEC)=-18671.472 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=27.545 | | E(COUP)=0.000 E(CARB)=0.000 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)=122.855 E(kin)=27.076 temperature=1.953 | | Etotal =104.459 grad(E)=0.336 E(BOND)=21.259 E(ANGL)=23.142 | | E(DIHE)=6.565 E(IMPR)=13.166 E(VDW )=61.778 E(ELEC)=125.358 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=2.725 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00154 0.00130 0.03124 ang. mom. [amu A/ps] : -60932.15892 -63528.75434 -61045.28635 kin. ener. [Kcal/mol] : 0.27221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-10773.198 E(kin)=2410.621 temperature=173.918 | | Etotal =-13183.819 grad(E)=22.718 E(BOND)=1164.712 E(ANGL)=954.411 | | E(DIHE)=2276.998 E(IMPR)=246.358 E(VDW )=869.195 E(ELEC)=-18733.081 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=26.379 | | 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 608042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11110.624 E(kin)=2460.135 temperature=177.491 | | Etotal =-13570.759 grad(E)=21.521 E(BOND)=1122.554 E(ANGL)=864.025 | | E(DIHE)=2267.036 E(IMPR)=206.489 E(VDW )=878.931 E(ELEC)=-18950.419 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=29.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10966.646 E(kin)=2467.430 temperature=178.017 | | Etotal =-13434.076 grad(E)=22.034 E(BOND)=1124.071 E(ANGL)=869.477 | | E(DIHE)=2270.640 E(IMPR)=224.248 E(VDW )=862.344 E(ELEC)=-18824.490 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=28.003 | | 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)=106.241 E(kin)=23.730 temperature=1.712 | | Etotal =96.595 grad(E)=0.293 E(BOND)=24.099 E(ANGL)=23.778 | | E(DIHE)=4.905 E(IMPR)=7.918 E(VDW )=11.175 E(ELEC)=70.350 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=1.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11204.430 E(kin)=2438.442 temperature=175.925 | | Etotal =-13642.872 grad(E)=21.203 E(BOND)=1114.077 E(ANGL)=853.648 | | E(DIHE)=2257.632 E(IMPR)=201.951 E(VDW )=980.451 E(ELEC)=-19094.583 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=32.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11169.400 E(kin)=2436.511 temperature=175.786 | | Etotal =-13605.911 grad(E)=21.583 E(BOND)=1112.486 E(ANGL)=845.368 | | E(DIHE)=2262.212 E(IMPR)=215.922 E(VDW )=934.764 E(ELEC)=-19015.134 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=25.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.145 E(kin)=14.424 temperature=1.041 | | Etotal =23.642 grad(E)=0.166 E(BOND)=17.765 E(ANGL)=11.380 | | E(DIHE)=5.660 E(IMPR)=8.138 E(VDW )=23.428 E(ELEC)=42.092 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=3.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11068.023 E(kin)=2451.971 temperature=176.901 | | Etotal =-13519.994 grad(E)=21.808 E(BOND)=1118.279 E(ANGL)=857.422 | | E(DIHE)=2266.426 E(IMPR)=220.085 E(VDW )=898.554 E(ELEC)=-18919.812 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=26.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.424 E(kin)=24.991 temperature=1.803 | | Etotal =111.025 grad(E)=0.328 E(BOND)=21.949 E(ANGL)=22.198 | | E(DIHE)=6.768 E(IMPR)=9.044 E(VDW )=40.596 E(ELEC)=111.565 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11250.005 E(kin)=2436.166 temperature=175.761 | | Etotal =-13686.171 grad(E)=21.221 E(BOND)=1085.615 E(ANGL)=831.313 | | E(DIHE)=2253.274 E(IMPR)=227.307 E(VDW )=948.385 E(ELEC)=-19063.441 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11225.175 E(kin)=2431.161 temperature=175.400 | | Etotal =-13656.336 grad(E)=21.447 E(BOND)=1109.309 E(ANGL)=840.367 | | E(DIHE)=2251.417 E(IMPR)=215.432 E(VDW )=994.842 E(ELEC)=-19108.538 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=28.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.531 E(kin)=12.502 temperature=0.902 | | Etotal =18.297 grad(E)=0.161 E(BOND)=20.915 E(ANGL)=17.740 | | E(DIHE)=3.813 E(IMPR)=8.323 E(VDW )=21.015 E(ELEC)=21.756 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11120.407 E(kin)=2445.034 temperature=176.401 | | Etotal =-13565.441 grad(E)=21.688 E(BOND)=1115.289 E(ANGL)=851.737 | | E(DIHE)=2261.423 E(IMPR)=218.534 E(VDW )=930.650 E(ELEC)=-18982.721 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=27.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.960 E(kin)=23.764 temperature=1.714 | | Etotal =111.625 grad(E)=0.330 E(BOND)=22.019 E(ANGL)=22.317 | | E(DIHE)=9.244 E(IMPR)=9.079 E(VDW )=57.500 E(ELEC)=127.948 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=3.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11234.763 E(kin)=2435.104 temperature=175.685 | | Etotal =-13669.868 grad(E)=21.492 E(BOND)=1098.907 E(ANGL)=841.136 | | E(DIHE)=2257.860 E(IMPR)=209.452 E(VDW )=952.370 E(ELEC)=-19070.267 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=26.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11244.516 E(kin)=2424.457 temperature=174.916 | | Etotal =-13668.973 grad(E)=21.362 E(BOND)=1098.026 E(ANGL)=835.607 | | E(DIHE)=2252.405 E(IMPR)=215.819 E(VDW )=954.026 E(ELEC)=-19062.136 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.187 E(kin)=16.876 temperature=1.218 | | Etotal =18.001 grad(E)=0.216 E(BOND)=11.302 E(ANGL)=15.093 | | E(DIHE)=3.311 E(IMPR)=8.180 E(VDW )=8.195 E(ELEC)=15.761 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11151.434 E(kin)=2439.890 temperature=176.030 | | Etotal =-13591.324 grad(E)=21.606 E(BOND)=1110.973 E(ANGL)=847.705 | | E(DIHE)=2259.168 E(IMPR)=217.855 E(VDW )=936.494 E(ELEC)=-19002.574 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=27.280 | | 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)=123.213 E(kin)=23.961 temperature=1.729 | | Etotal =106.939 grad(E)=0.337 E(BOND)=21.247 E(ANGL)=21.892 | | E(DIHE)=9.060 E(IMPR)=8.940 E(VDW )=50.979 E(ELEC)=116.287 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 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] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.01046 -0.00042 0.00008 ang. mom. [amu A/ps] : 135297.00806 65812.10099 70410.80867 kin. ener. [Kcal/mol] : 0.03047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-11596.448 E(kin)=2041.361 temperature=147.277 | | Etotal =-13637.809 grad(E)=21.634 E(BOND)=1089.599 E(ANGL)=876.236 | | E(DIHE)=2257.860 E(IMPR)=215.719 E(VDW )=952.370 E(ELEC)=-19070.267 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=26.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11931.997 E(kin)=2094.029 temperature=151.077 | | Etotal =-14026.026 grad(E)=20.097 E(BOND)=1041.284 E(ANGL)=763.160 | | E(DIHE)=2260.407 E(IMPR)=194.880 E(VDW )=1041.080 E(ELEC)=-19361.072 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=27.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11805.203 E(kin)=2120.787 temperature=153.008 | | Etotal =-13925.990 grad(E)=20.337 E(BOND)=1046.701 E(ANGL)=779.159 | | E(DIHE)=2254.980 E(IMPR)=201.592 E(VDW )=970.810 E(ELEC)=-19215.618 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=25.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.122 E(kin)=32.013 temperature=2.310 | | Etotal =101.269 grad(E)=0.469 E(BOND)=17.050 E(ANGL)=32.476 | | E(DIHE)=3.214 E(IMPR)=7.636 E(VDW )=43.757 E(ELEC)=95.905 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=1.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11994.945 E(kin)=2086.909 temperature=150.564 | | Etotal =-14081.855 grad(E)=19.646 E(BOND)=1044.459 E(ANGL)=759.280 | | E(DIHE)=2255.905 E(IMPR)=182.740 E(VDW )=1085.820 E(ELEC)=-19441.884 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=21.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11982.882 E(kin)=2085.996 temperature=150.498 | | Etotal =-14068.878 grad(E)=19.926 E(BOND)=1034.696 E(ANGL)=748.592 | | E(DIHE)=2251.418 E(IMPR)=195.712 E(VDW )=1088.691 E(ELEC)=-19423.237 | | E(HARM)=0.000 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=25.085 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.085 E(kin)=24.061 temperature=1.736 | | Etotal =29.579 grad(E)=0.401 E(BOND)=14.469 E(ANGL)=19.013 | | E(DIHE)=3.713 E(IMPR)=6.909 E(VDW )=22.325 E(ELEC)=35.132 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11894.043 E(kin)=2103.391 temperature=151.753 | | Etotal =-13997.434 grad(E)=20.132 E(BOND)=1040.698 E(ANGL)=763.875 | | E(DIHE)=2253.199 E(IMPR)=198.652 E(VDW )=1029.751 E(ELEC)=-19319.427 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=25.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.123 E(kin)=33.234 temperature=2.398 | | Etotal =103.293 grad(E)=0.482 E(BOND)=16.913 E(ANGL)=30.687 | | E(DIHE)=3.903 E(IMPR)=7.853 E(VDW )=68.415 E(ELEC)=126.461 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=1.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12009.143 E(kin)=2098.142 temperature=151.374 | | Etotal =-14107.286 grad(E)=19.509 E(BOND)=1029.568 E(ANGL)=753.094 | | E(DIHE)=2262.335 E(IMPR)=190.274 E(VDW )=1006.161 E(ELEC)=-19383.074 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12013.504 E(kin)=2081.216 temperature=150.153 | | Etotal =-14094.720 grad(E)=19.863 E(BOND)=1030.695 E(ANGL)=750.559 | | E(DIHE)=2261.233 E(IMPR)=193.458 E(VDW )=1046.098 E(ELEC)=-19409.651 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=23.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.713 E(kin)=15.739 temperature=1.136 | | Etotal =15.658 grad(E)=0.229 E(BOND)=11.159 E(ANGL)=15.058 | | E(DIHE)=6.450 E(IMPR)=7.263 E(VDW )=23.683 E(ELEC)=31.179 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=1.096 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11933.863 E(kin)=2096.000 temperature=151.219 | | Etotal =-14029.863 grad(E)=20.042 E(BOND)=1037.364 E(ANGL)=759.437 | | E(DIHE)=2255.877 E(IMPR)=196.921 E(VDW )=1035.200 E(ELEC)=-19349.502 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.893 E(kin)=30.466 temperature=2.198 | | Etotal =96.426 grad(E)=0.434 E(BOND)=15.951 E(ANGL)=27.254 | | E(DIHE)=6.194 E(IMPR)=8.043 E(VDW )=58.023 E(ELEC)=113.113 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=1.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12032.546 E(kin)=2076.330 temperature=149.800 | | Etotal =-14108.877 grad(E)=19.806 E(BOND)=1061.174 E(ANGL)=742.237 | | E(DIHE)=2271.436 E(IMPR)=203.869 E(VDW )=1072.069 E(ELEC)=-19495.914 | | E(HARM)=0.000 E(CDIH)=12.179 E(NCS )=0.000 E(NOE )=24.072 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12024.343 E(kin)=2081.743 temperature=150.191 | | Etotal =-14106.086 grad(E)=19.856 E(BOND)=1026.722 E(ANGL)=745.447 | | E(DIHE)=2261.671 E(IMPR)=194.567 E(VDW )=1025.675 E(ELEC)=-19394.861 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.979 E(kin)=15.264 temperature=1.101 | | Etotal =16.131 grad(E)=0.192 E(BOND)=16.205 E(ANGL)=15.603 | | E(DIHE)=4.670 E(IMPR)=5.373 E(VDW )=26.358 E(ELEC)=38.638 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11956.483 E(kin)=2092.435 temperature=150.962 | | Etotal =-14048.919 grad(E)=19.996 E(BOND)=1034.704 E(ANGL)=755.939 | | E(DIHE)=2257.326 E(IMPR)=196.332 E(VDW )=1032.818 E(ELEC)=-19360.842 | | E(HARM)=0.000 E(CDIH)=10.069 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)=106.226 E(kin)=28.151 temperature=2.031 | | Etotal =90.155 grad(E)=0.396 E(BOND)=16.665 E(ANGL)=25.586 | | E(DIHE)=6.366 E(IMPR)=7.535 E(VDW )=52.113 E(ELEC)=101.759 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 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] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : 0.00860 0.00952 0.01813 ang. mom. [amu A/ps] : -54835.05990 -34260.51336 39128.30835 kin. ener. [Kcal/mol] : 0.13710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-12300.519 E(kin)=1772.496 temperature=127.880 | | Etotal =-14073.015 grad(E)=20.003 E(BOND)=1061.174 E(ANGL)=773.789 | | E(DIHE)=2271.436 E(IMPR)=208.178 E(VDW )=1072.069 E(ELEC)=-19495.914 | | E(HARM)=0.000 E(CDIH)=12.179 E(NCS )=0.000 E(NOE )=24.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12711.867 E(kin)=1758.701 temperature=126.884 | | Etotal =-14470.568 grad(E)=17.885 E(BOND)=957.141 E(ANGL)=658.139 | | E(DIHE)=2254.092 E(IMPR)=170.506 E(VDW )=1054.405 E(ELEC)=-19600.982 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=26.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12563.729 E(kin)=1781.649 temperature=128.540 | | Etotal =-14345.378 grad(E)=18.686 E(BOND)=975.712 E(ANGL)=688.867 | | E(DIHE)=2256.919 E(IMPR)=184.191 E(VDW )=1020.110 E(ELEC)=-19505.105 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=23.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.057 E(kin)=28.163 temperature=2.032 | | Etotal =100.170 grad(E)=0.403 E(BOND)=23.434 E(ANGL)=30.409 | | E(DIHE)=4.743 E(IMPR)=7.514 E(VDW )=34.867 E(ELEC)=43.013 | | E(HARM)=0.000 E(CDIH)=2.146 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 614951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12800.300 E(kin)=1743.953 temperature=125.820 | | Etotal =-14544.253 grad(E)=17.801 E(BOND)=953.481 E(ANGL)=652.526 | | E(DIHE)=2259.381 E(IMPR)=177.315 E(VDW )=1156.901 E(ELEC)=-19774.882 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=23.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12755.876 E(kin)=1743.069 temperature=125.757 | | Etotal =-14498.946 grad(E)=18.192 E(BOND)=954.069 E(ANGL)=659.654 | | E(DIHE)=2260.937 E(IMPR)=176.100 E(VDW )=1109.006 E(ELEC)=-19692.641 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.672 E(kin)=14.030 temperature=1.012 | | Etotal =32.637 grad(E)=0.294 E(BOND)=13.413 E(ANGL)=13.099 | | E(DIHE)=2.453 E(IMPR)=6.431 E(VDW )=35.110 E(ELEC)=57.341 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=2.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12659.803 E(kin)=1762.359 temperature=127.148 | | Etotal =-14422.162 grad(E)=18.439 E(BOND)=964.891 E(ANGL)=674.260 | | E(DIHE)=2258.928 E(IMPR)=180.146 E(VDW )=1064.558 E(ELEC)=-19598.873 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=24.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.308 E(kin)=29.446 temperature=2.124 | | Etotal =106.983 grad(E)=0.431 E(BOND)=21.946 E(ANGL)=27.595 | | E(DIHE)=4.277 E(IMPR)=8.079 E(VDW )=56.567 E(ELEC)=106.590 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12811.102 E(kin)=1710.298 temperature=123.392 | | Etotal =-14521.401 grad(E)=18.115 E(BOND)=962.213 E(ANGL)=665.793 | | E(DIHE)=2251.261 E(IMPR)=171.691 E(VDW )=1099.377 E(ELEC)=-19707.450 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=25.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12812.539 E(kin)=1733.477 temperature=125.065 | | Etotal =-14546.016 grad(E)=18.062 E(BOND)=955.124 E(ANGL)=648.799 | | E(DIHE)=2253.104 E(IMPR)=176.063 E(VDW )=1152.991 E(ELEC)=-19767.609 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=25.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.949 E(kin)=15.223 temperature=1.098 | | Etotal =16.673 grad(E)=0.265 E(BOND)=13.735 E(ANGL)=13.856 | | E(DIHE)=3.897 E(IMPR)=4.284 E(VDW )=25.758 E(ELEC)=34.713 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12710.715 E(kin)=1752.732 temperature=126.454 | | Etotal =-14463.447 grad(E)=18.313 E(BOND)=961.635 E(ANGL)=665.773 | | E(DIHE)=2256.987 E(IMPR)=178.785 E(VDW )=1094.036 E(ELEC)=-19655.118 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=24.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.228 E(kin)=28.994 temperature=2.092 | | Etotal =105.507 grad(E)=0.423 E(BOND)=20.129 E(ANGL)=26.753 | | E(DIHE)=4.979 E(IMPR)=7.303 E(VDW )=63.971 E(ELEC)=119.595 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12812.263 E(kin)=1715.264 temperature=123.751 | | Etotal =-14527.528 grad(E)=18.335 E(BOND)=960.059 E(ANGL)=688.481 | | E(DIHE)=2248.827 E(IMPR)=177.847 E(VDW )=1015.444 E(ELEC)=-19658.981 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12802.977 E(kin)=1733.268 temperature=125.049 | | Etotal =-14536.245 grad(E)=18.090 E(BOND)=947.407 E(ANGL)=658.966 | | E(DIHE)=2254.505 E(IMPR)=176.158 E(VDW )=1076.683 E(ELEC)=-19685.269 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=25.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.960 E(kin)=15.420 temperature=1.113 | | Etotal =16.620 grad(E)=0.194 E(BOND)=11.733 E(ANGL)=14.630 | | E(DIHE)=5.932 E(IMPR)=5.917 E(VDW )=26.031 E(ELEC)=15.446 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12733.780 E(kin)=1747.866 temperature=126.103 | | Etotal =-14481.646 grad(E)=18.257 E(BOND)=958.078 E(ANGL)=664.072 | | E(DIHE)=2256.366 E(IMPR)=178.128 E(VDW )=1089.698 E(ELEC)=-19662.656 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=24.982 | | E(COUP)=0.000 E(CARB)=0.000 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)=118.898 E(kin)=27.586 temperature=1.990 | | Etotal =97.013 grad(E)=0.391 E(BOND)=19.397 E(ANGL)=24.474 | | E(DIHE)=5.343 E(IMPR)=7.075 E(VDW )=57.403 E(ELEC)=104.677 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=2.294 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00390 0.01627 -0.01002 ang. mom. [amu A/ps] : -3135.13693 254.29130 66355.49424 kin. ener. [Kcal/mol] : 0.10571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-13090.218 E(kin)=1409.765 temperature=101.710 | | Etotal =-14499.983 grad(E)=18.472 E(BOND)=960.059 E(ANGL)=716.026 | | E(DIHE)=2248.827 E(IMPR)=177.847 E(VDW )=1015.444 E(ELEC)=-19658.981 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13493.820 E(kin)=1380.657 temperature=99.610 | | Etotal =-14874.477 grad(E)=16.607 E(BOND)=875.891 E(ANGL)=608.924 | | E(DIHE)=2254.737 E(IMPR)=158.862 E(VDW )=1111.004 E(ELEC)=-19921.792 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=29.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13354.164 E(kin)=1434.276 temperature=103.478 | | Etotal =-14788.439 grad(E)=16.825 E(BOND)=885.617 E(ANGL)=612.381 | | E(DIHE)=2252.640 E(IMPR)=163.559 E(VDW )=1070.839 E(ELEC)=-19810.134 | | E(HARM)=0.000 E(CDIH)=9.634 E(NCS )=0.000 E(NOE )=27.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.820 E(kin)=31.228 temperature=2.253 | | Etotal =96.298 grad(E)=0.428 E(BOND)=20.841 E(ANGL)=23.693 | | E(DIHE)=2.835 E(IMPR)=5.128 E(VDW )=23.648 E(ELEC)=84.676 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13565.113 E(kin)=1381.843 temperature=99.695 | | Etotal =-14946.956 grad(E)=15.980 E(BOND)=875.219 E(ANGL)=605.321 | | E(DIHE)=2247.849 E(IMPR)=152.720 E(VDW )=1174.462 E(ELEC)=-20034.345 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=23.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13522.315 E(kin)=1394.169 temperature=100.585 | | Etotal =-14916.483 grad(E)=16.345 E(BOND)=869.310 E(ANGL)=585.913 | | E(DIHE)=2246.623 E(IMPR)=161.564 E(VDW )=1176.150 E(ELEC)=-19992.691 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=26.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.091 E(kin)=13.800 temperature=0.996 | | Etotal =30.440 grad(E)=0.216 E(BOND)=14.351 E(ANGL)=11.944 | | E(DIHE)=2.435 E(IMPR)=4.174 E(VDW )=24.738 E(ELEC)=30.878 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13438.239 E(kin)=1414.222 temperature=102.031 | | Etotal =-14852.461 grad(E)=16.585 E(BOND)=877.463 E(ANGL)=599.147 | | E(DIHE)=2249.632 E(IMPR)=162.561 E(VDW )=1123.494 E(ELEC)=-19901.412 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=26.856 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.276 E(kin)=31.384 temperature=2.264 | | Etotal =95.910 grad(E)=0.416 E(BOND)=19.663 E(ANGL)=22.960 | | E(DIHE)=4.004 E(IMPR)=4.781 E(VDW )=57.950 E(ELEC)=111.326 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=2.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13560.636 E(kin)=1390.855 temperature=100.345 | | Etotal =-14951.491 grad(E)=16.095 E(BOND)=871.611 E(ANGL)=589.775 | | E(DIHE)=2251.244 E(IMPR)=150.442 E(VDW )=1136.289 E(ELEC)=-19984.874 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=25.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13561.942 E(kin)=1385.991 temperature=99.995 | | Etotal =-14947.932 grad(E)=16.230 E(BOND)=864.700 E(ANGL)=580.261 | | E(DIHE)=2253.497 E(IMPR)=156.158 E(VDW )=1160.769 E(ELEC)=-19997.219 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=24.962 | | 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)=3.246 E(kin)=8.109 temperature=0.585 | | Etotal =8.590 grad(E)=0.138 E(BOND)=16.119 E(ANGL)=11.633 | | E(DIHE)=3.572 E(IMPR)=4.264 E(VDW )=20.007 E(ELEC)=24.794 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=1.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13479.473 E(kin)=1404.812 temperature=101.352 | | Etotal =-14884.285 grad(E)=16.466 E(BOND)=873.209 E(ANGL)=592.852 | | E(DIHE)=2250.920 E(IMPR)=160.427 E(VDW )=1135.919 E(ELEC)=-19933.348 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=26.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.931 E(kin)=29.252 temperature=2.110 | | Etotal =90.458 grad(E)=0.387 E(BOND)=19.508 E(ANGL)=21.813 | | E(DIHE)=4.273 E(IMPR)=5.515 E(VDW )=51.778 E(ELEC)=102.504 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=2.355 | | 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 621163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13547.783 E(kin)=1390.131 temperature=100.293 | | Etotal =-14937.914 grad(E)=16.273 E(BOND)=880.358 E(ANGL)=600.453 | | E(DIHE)=2256.162 E(IMPR)=164.873 E(VDW )=1122.271 E(ELEC)=-19992.027 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=20.775 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13559.424 E(kin)=1384.630 temperature=99.896 | | Etotal =-14944.054 grad(E)=16.234 E(BOND)=864.274 E(ANGL)=582.463 | | E(DIHE)=2254.814 E(IMPR)=160.724 E(VDW )=1115.425 E(ELEC)=-19953.812 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=23.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.436 E(kin)=8.705 temperature=0.628 | | Etotal =10.965 grad(E)=0.112 E(BOND)=14.787 E(ANGL)=9.508 | | E(DIHE)=2.303 E(IMPR)=5.270 E(VDW )=13.037 E(ELEC)=19.277 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13499.461 E(kin)=1399.766 temperature=100.988 | | Etotal =-14899.227 grad(E)=16.408 E(BOND)=870.975 E(ANGL)=590.255 | | E(DIHE)=2251.894 E(IMPR)=160.501 E(VDW )=1130.796 E(ELEC)=-19938.464 | | E(HARM)=0.000 E(CDIH)=9.379 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 200 steps ----------------------- | E(kin)+E(total)=105.431 E(kin)=27.149 temperature=1.959 | | Etotal =82.685 grad(E)=0.354 E(BOND)=18.843 E(ANGL)=19.992 | | E(DIHE)=4.227 E(IMPR)=5.456 E(VDW )=46.173 E(ELEC)=89.731 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=2.689 | | E(COUP)=0.000 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] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00548 -0.00202 -0.00485 ang. mom. [amu A/ps] : -34870.65167 31610.43606 172503.65187 kin. ener. [Kcal/mol] : 0.01601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-13890.272 E(kin)=1047.642 temperature=75.584 | | Etotal =-14937.914 grad(E)=16.273 E(BOND)=880.358 E(ANGL)=600.453 | | E(DIHE)=2256.162 E(IMPR)=164.873 E(VDW )=1122.271 E(ELEC)=-19992.027 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=20.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14249.846 E(kin)=1050.297 temperature=75.775 | | Etotal =-15300.143 grad(E)=14.309 E(BOND)=811.302 E(ANGL)=515.268 | | E(DIHE)=2248.480 E(IMPR)=144.457 E(VDW )=1159.426 E(ELEC)=-20211.629 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=24.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14116.236 E(kin)=1083.040 temperature=78.138 | | Etotal =-15199.275 grad(E)=14.763 E(BOND)=802.780 E(ANGL)=530.302 | | E(DIHE)=2250.705 E(IMPR)=144.077 E(VDW )=1122.152 E(ELEC)=-20080.402 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=22.892 | | 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)=112.652 E(kin)=23.593 temperature=1.702 | | Etotal =94.477 grad(E)=0.417 E(BOND)=19.785 E(ANGL)=20.579 | | E(DIHE)=2.510 E(IMPR)=6.636 E(VDW )=23.769 E(ELEC)=77.619 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=1.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14322.701 E(kin)=1040.773 temperature=75.088 | | Etotal =-15363.474 grad(E)=13.978 E(BOND)=803.988 E(ANGL)=496.404 | | E(DIHE)=2247.705 E(IMPR)=136.759 E(VDW )=1247.095 E(ELEC)=-20328.294 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=25.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14294.191 E(kin)=1047.989 temperature=75.609 | | Etotal =-15342.181 grad(E)=14.177 E(BOND)=786.667 E(ANGL)=496.457 | | E(DIHE)=2253.051 E(IMPR)=134.494 E(VDW )=1201.795 E(ELEC)=-20248.001 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=24.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.421 E(kin)=7.791 temperature=0.562 | | Etotal =19.270 grad(E)=0.145 E(BOND)=15.037 E(ANGL)=9.792 | | E(DIHE)=3.495 E(IMPR)=4.485 E(VDW )=34.035 E(ELEC)=48.343 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=0.825 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14205.214 E(kin)=1065.514 temperature=76.873 | | Etotal =-15270.728 grad(E)=14.470 E(BOND)=794.723 E(ANGL)=513.379 | | E(DIHE)=2251.878 E(IMPR)=139.285 E(VDW )=1161.974 E(ELEC)=-20164.201 | | E(HARM)=0.000 E(CDIH)=8.495 E(NCS )=0.000 E(NOE )=23.739 | | E(COUP)=0.000 E(CARB)=0.000 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)=120.382 E(kin)=24.815 temperature=1.790 | | Etotal =98.763 grad(E)=0.428 E(BOND)=19.331 E(ANGL)=23.368 | | E(DIHE)=3.261 E(IMPR)=7.419 E(VDW )=49.471 E(ELEC)=105.845 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14327.947 E(kin)=1042.805 temperature=75.235 | | Etotal =-15370.752 grad(E)=14.076 E(BOND)=791.907 E(ANGL)=502.976 | | E(DIHE)=2248.497 E(IMPR)=132.370 E(VDW )=1223.169 E(ELEC)=-20304.162 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=25.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14332.237 E(kin)=1040.402 temperature=75.061 | | Etotal =-15372.639 grad(E)=14.053 E(BOND)=786.144 E(ANGL)=494.247 | | E(DIHE)=2244.987 E(IMPR)=134.579 E(VDW )=1247.964 E(ELEC)=-20316.231 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=27.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.054 E(kin)=7.414 temperature=0.535 | | Etotal =7.556 grad(E)=0.094 E(BOND)=11.560 E(ANGL)=7.506 | | E(DIHE)=1.667 E(IMPR)=3.427 E(VDW )=10.036 E(ELEC)=16.777 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14247.555 E(kin)=1057.143 temperature=76.269 | | Etotal =-15304.698 grad(E)=14.331 E(BOND)=791.863 E(ANGL)=507.002 | | E(DIHE)=2249.581 E(IMPR)=137.716 E(VDW )=1190.637 E(ELEC)=-20214.878 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=24.864 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.131 E(kin)=23.854 temperature=1.721 | | Etotal =93.967 grad(E)=0.405 E(BOND)=17.608 E(ANGL)=21.544 | | E(DIHE)=4.309 E(IMPR)=6.747 E(VDW )=57.519 E(ELEC)=112.689 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14306.027 E(kin)=1034.190 temperature=74.613 | | Etotal =-15340.217 grad(E)=14.204 E(BOND)=800.298 E(ANGL)=510.166 | | E(DIHE)=2251.453 E(IMPR)=137.656 E(VDW )=1182.433 E(ELEC)=-20257.110 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=25.036 | | 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)=-14324.198 E(kin)=1036.762 temperature=74.799 | | Etotal =-15360.960 grad(E)=14.081 E(BOND)=785.967 E(ANGL)=502.737 | | E(DIHE)=2248.413 E(IMPR)=136.616 E(VDW )=1211.190 E(ELEC)=-20278.929 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=24.273 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.221 E(kin)=6.189 temperature=0.446 | | Etotal =10.457 grad(E)=0.107 E(BOND)=13.652 E(ANGL)=11.595 | | E(DIHE)=2.438 E(IMPR)=3.976 E(VDW )=16.221 E(ELEC)=25.122 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=0.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14266.715 E(kin)=1052.048 temperature=75.902 | | Etotal =-15318.764 grad(E)=14.268 E(BOND)=790.389 E(ANGL)=505.935 | | E(DIHE)=2249.289 E(IMPR)=137.441 E(VDW )=1195.775 E(ELEC)=-20230.891 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=24.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.131 E(kin)=22.676 temperature=1.636 | | Etotal =85.107 grad(E)=0.371 E(BOND)=16.901 E(ANGL)=19.625 | | E(DIHE)=3.958 E(IMPR)=6.191 E(VDW )=51.247 E(ELEC)=102.231 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00843 -0.00659 -0.00685 ang. mom. [amu A/ps] : -28328.30888 -10690.62443 -11402.97669 kin. ener. [Kcal/mol] : 0.04483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-14657.083 E(kin)=683.133 temperature=49.286 | | Etotal =-15340.217 grad(E)=14.204 E(BOND)=800.298 E(ANGL)=510.166 | | E(DIHE)=2251.453 E(IMPR)=137.656 E(VDW )=1182.433 E(ELEC)=-20257.110 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=25.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15030.401 E(kin)=710.003 temperature=51.224 | | Etotal =-15740.404 grad(E)=11.385 E(BOND)=717.718 E(ANGL)=415.052 | | E(DIHE)=2241.414 E(IMPR)=114.442 E(VDW )=1182.446 E(ELEC)=-20443.938 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=24.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14887.125 E(kin)=738.479 temperature=53.279 | | Etotal =-15625.604 grad(E)=12.207 E(BOND)=715.608 E(ANGL)=444.653 | | E(DIHE)=2244.849 E(IMPR)=124.084 E(VDW )=1155.766 E(ELEC)=-20342.747 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=24.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.857 E(kin)=25.028 temperature=1.806 | | Etotal =99.638 grad(E)=0.556 E(BOND)=21.334 E(ANGL)=19.852 | | E(DIHE)=3.035 E(IMPR)=7.551 E(VDW )=12.451 E(ELEC)=55.877 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15077.346 E(kin)=694.117 temperature=50.078 | | Etotal =-15771.463 grad(E)=11.336 E(BOND)=728.106 E(ANGL)=426.213 | | E(DIHE)=2250.922 E(IMPR)=116.536 E(VDW )=1303.423 E(ELEC)=-20628.489 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=23.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15055.868 E(kin)=698.388 temperature=50.386 | | Etotal =-15754.257 grad(E)=11.560 E(BOND)=703.275 E(ANGL)=423.971 | | E(DIHE)=2244.137 E(IMPR)=117.525 E(VDW )=1268.065 E(ELEC)=-20544.378 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=24.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.948 E(kin)=8.033 temperature=0.580 | | Etotal =17.140 grad(E)=0.197 E(BOND)=15.568 E(ANGL)=6.414 | | E(DIHE)=2.773 E(IMPR)=2.988 E(VDW )=30.965 E(ELEC)=52.876 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14971.497 E(kin)=718.434 temperature=51.833 | | Etotal =-15689.930 grad(E)=11.884 E(BOND)=709.442 E(ANGL)=434.312 | | E(DIHE)=2244.493 E(IMPR)=120.805 E(VDW )=1211.916 E(ELEC)=-20443.562 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=24.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.632 E(kin)=27.336 temperature=1.972 | | Etotal =96.170 grad(E)=0.528 E(BOND)=19.667 E(ANGL)=18.016 | | E(DIHE)=2.929 E(IMPR)=6.613 E(VDW )=60.908 E(ELEC)=114.555 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=1.629 | | 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 625412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15081.284 E(kin)=696.731 temperature=50.267 | | Etotal =-15778.014 grad(E)=11.436 E(BOND)=722.093 E(ANGL)=413.724 | | E(DIHE)=2248.427 E(IMPR)=116.924 E(VDW )=1272.029 E(ELEC)=-20580.331 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=22.100 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15080.816 E(kin)=693.707 temperature=50.049 | | Etotal =-15774.523 grad(E)=11.471 E(BOND)=703.695 E(ANGL)=416.494 | | E(DIHE)=2249.117 E(IMPR)=116.378 E(VDW )=1295.583 E(ELEC)=-20586.571 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.264 E(kin)=6.533 temperature=0.471 | | Etotal =6.468 grad(E)=0.133 E(BOND)=15.073 E(ANGL)=7.383 | | E(DIHE)=1.228 E(IMPR)=3.135 E(VDW )=18.966 E(ELEC)=25.547 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.156 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15007.936 E(kin)=710.192 temperature=51.238 | | Etotal =-15718.128 grad(E)=11.746 E(BOND)=707.526 E(ANGL)=428.373 | | E(DIHE)=2246.034 E(IMPR)=119.329 E(VDW )=1239.805 E(ELEC)=-20491.232 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=23.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.726 E(kin)=25.461 temperature=1.837 | | Etotal =88.147 grad(E)=0.479 E(BOND)=18.464 E(ANGL)=17.467 | | E(DIHE)=3.312 E(IMPR)=6.065 E(VDW )=64.410 E(ELEC)=116.236 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15065.396 E(kin)=679.518 temperature=49.025 | | Etotal =-15744.914 grad(E)=11.757 E(BOND)=721.714 E(ANGL)=431.552 | | E(DIHE)=2250.224 E(IMPR)=131.455 E(VDW )=1245.665 E(ELEC)=-20555.159 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=22.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15074.894 E(kin)=690.964 temperature=49.851 | | Etotal =-15765.858 grad(E)=11.482 E(BOND)=699.348 E(ANGL)=421.321 | | E(DIHE)=2248.722 E(IMPR)=120.163 E(VDW )=1252.175 E(ELEC)=-20536.434 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.227 E(kin)=6.517 temperature=0.470 | | Etotal =7.820 grad(E)=0.182 E(BOND)=14.652 E(ANGL)=7.895 | | E(DIHE)=1.387 E(IMPR)=4.035 E(VDW )=13.799 E(ELEC)=21.144 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=0.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15024.676 E(kin)=705.385 temperature=50.891 | | Etotal =-15730.060 grad(E)=11.680 E(BOND)=705.481 E(ANGL)=426.610 | | E(DIHE)=2246.706 E(IMPR)=119.538 E(VDW )=1242.897 E(ELEC)=-20502.532 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=23.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.363 E(kin)=23.794 temperature=1.717 | | Etotal =79.182 grad(E)=0.440 E(BOND)=17.942 E(ANGL)=15.929 | | E(DIHE)=3.173 E(IMPR)=5.638 E(VDW )=56.460 E(ELEC)=103.092 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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 4650 SELRPN: 849 atoms have been selected out of 4650 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 4650 SELRPN: 849 atoms have been selected out of 4650 SELRPN: 849 atoms have been selected out of 4650 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 SELRPN: 4650 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 SELRPN: 5 atoms have been selected out of 4650 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 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 SELRPN: 7 atoms have been selected out of 4650 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 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 SELRPN: 6 atoms have been selected out of 4650 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 95 atoms have been selected out of 4650 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 SELRPN: 102 atoms have been selected out of 4650 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4650 atoms have been selected out of 4650 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= 13950 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 velocity [A/ps] : -0.00018 0.00495 0.00106 ang. mom. [amu A/ps] : -28829.18928 7421.23833 -15727.93854 kin. ener. [Kcal/mol] : 0.00714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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)=-15395.191 E(kin)=349.723 temperature=25.231 | | Etotal =-15744.914 grad(E)=11.757 E(BOND)=721.714 E(ANGL)=431.552 | | E(DIHE)=2250.224 E(IMPR)=131.455 E(VDW )=1245.665 E(ELEC)=-20555.159 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=22.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15770.602 E(kin)=361.339 temperature=26.069 | | Etotal =-16131.941 grad(E)=8.278 E(BOND)=638.222 E(ANGL)=339.567 | | E(DIHE)=2242.568 E(IMPR)=98.209 E(VDW )=1291.111 E(ELEC)=-20768.280 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=21.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15638.771 E(kin)=392.204 temperature=28.296 | | Etotal =-16030.975 grad(E)=8.890 E(BOND)=628.821 E(ANGL)=360.248 | | E(DIHE)=2245.480 E(IMPR)=106.466 E(VDW )=1239.610 E(ELEC)=-20639.960 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=21.384 | | 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)=113.703 E(kin)=27.376 temperature=1.975 | | Etotal =91.611 grad(E)=0.762 E(BOND)=20.675 E(ANGL)=19.998 | | E(DIHE)=2.511 E(IMPR)=5.995 E(VDW )=25.077 E(ELEC)=70.049 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15819.602 E(kin)=349.705 temperature=25.230 | | Etotal =-16169.307 grad(E)=7.668 E(BOND)=639.975 E(ANGL)=342.799 | | E(DIHE)=2238.252 E(IMPR)=100.152 E(VDW )=1378.954 E(ELEC)=-20899.050 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=22.500 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15801.897 E(kin)=351.996 temperature=25.395 | | Etotal =-16153.893 grad(E)=8.019 E(BOND)=619.033 E(ANGL)=340.563 | | E(DIHE)=2240.350 E(IMPR)=99.470 E(VDW )=1348.451 E(ELEC)=-20830.195 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=21.314 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.455 E(kin)=7.515 temperature=0.542 | | Etotal =12.112 grad(E)=0.264 E(BOND)=14.033 E(ANGL)=6.919 | | E(DIHE)=2.244 E(IMPR)=1.801 E(VDW )=31.115 E(ELEC)=44.522 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=0.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15720.334 E(kin)=372.100 temperature=26.846 | | Etotal =-16092.434 grad(E)=8.454 E(BOND)=623.927 E(ANGL)=350.405 | | E(DIHE)=2242.915 E(IMPR)=102.968 E(VDW )=1294.031 E(ELEC)=-20735.078 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=21.349 | | E(COUP)=0.000 E(CARB)=0.000 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)=114.866 E(kin)=28.410 temperature=2.050 | | Etotal =89.704 grad(E)=0.717 E(BOND)=18.334 E(ANGL)=17.910 | | E(DIHE)=3.500 E(IMPR)=5.642 E(VDW )=61.320 E(ELEC)=111.767 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=0.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15818.683 E(kin)=356.688 temperature=25.734 | | Etotal =-16175.371 grad(E)=7.738 E(BOND)=627.650 E(ANGL)=333.133 | | E(DIHE)=2236.990 E(IMPR)=99.841 E(VDW )=1290.248 E(ELEC)=-20792.729 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=22.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15819.104 E(kin)=346.661 temperature=25.010 | | Etotal =-16165.765 grad(E)=7.929 E(BOND)=616.075 E(ANGL)=342.882 | | E(DIHE)=2238.365 E(IMPR)=99.816 E(VDW )=1343.973 E(ELEC)=-20836.012 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=22.203 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.241 E(kin)=4.899 temperature=0.353 | | Etotal =5.036 grad(E)=0.169 E(BOND)=12.442 E(ANGL)=4.676 | | E(DIHE)=1.033 E(IMPR)=1.211 E(VDW )=27.980 E(ELEC)=35.680 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.044 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15753.257 E(kin)=363.621 temperature=26.234 | | Etotal =-16116.878 grad(E)=8.279 E(BOND)=621.309 E(ANGL)=347.897 | | E(DIHE)=2241.398 E(IMPR)=101.917 E(VDW )=1310.678 E(ELEC)=-20768.722 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=21.634 | | E(COUP)=0.000 E(CARB)=0.000 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)=104.712 E(kin)=26.266 temperature=1.895 | | Etotal =81.043 grad(E)=0.643 E(BOND)=17.012 E(ANGL)=15.288 | | E(DIHE)=3.623 E(IMPR)=4.890 E(VDW )=57.636 E(ELEC)=104.958 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=1.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15787.783 E(kin)=336.775 temperature=24.297 | | Etotal =-16124.557 grad(E)=8.375 E(BOND)=639.711 E(ANGL)=353.293 | | E(DIHE)=2243.578 E(IMPR)=100.917 E(VDW )=1284.704 E(ELEC)=-20775.718 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=21.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15808.901 E(kin)=342.488 temperature=24.709 | | Etotal =-16151.389 grad(E)=7.992 E(BOND)=616.145 E(ANGL)=344.238 | | E(DIHE)=2239.747 E(IMPR)=101.256 E(VDW )=1283.149 E(ELEC)=-20764.887 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=21.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.337 E(kin)=4.432 temperature=0.320 | | Etotal =13.667 grad(E)=0.147 E(BOND)=13.362 E(ANGL)=5.956 | | E(DIHE)=2.287 E(IMPR)=1.946 E(VDW )=1.927 E(ELEC)=13.424 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=0.535 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15767.168 E(kin)=358.337 temperature=25.853 | | Etotal =-16125.506 grad(E)=8.207 E(BOND)=620.018 E(ANGL)=346.983 | | E(DIHE)=2240.985 E(IMPR)=101.752 E(VDW )=1303.796 E(ELEC)=-20767.763 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.001 E(kin)=24.618 temperature=1.776 | | Etotal =72.083 grad(E)=0.575 E(BOND)=16.330 E(ANGL)=13.663 | | E(DIHE)=3.415 E(IMPR)=4.355 E(VDW )=51.327 E(ELEC)=91.159 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=0.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.25678 5.21102 -12.28078 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= 13950 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16124.557 grad(E)=8.375 E(BOND)=639.711 E(ANGL)=353.293 | | E(DIHE)=2243.578 E(IMPR)=100.917 E(VDW )=1284.704 E(ELEC)=-20775.718 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=21.243 | | E(COUP)=0.000 E(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 =-16132.773 grad(E)=8.060 E(BOND)=635.923 E(ANGL)=349.897 | | E(DIHE)=2243.513 E(IMPR)=100.102 E(VDW )=1284.622 E(ELEC)=-20775.730 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=21.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16192.432 grad(E)=5.541 E(BOND)=606.972 E(ANGL)=325.728 | | E(DIHE)=2242.978 E(IMPR)=95.337 E(VDW )=1283.976 E(ELEC)=-20775.836 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=21.284 | | E(COUP)=0.000 E(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 =-16234.960 grad(E)=5.047 E(BOND)=578.027 E(ANGL)=311.274 | | E(DIHE)=2242.241 E(IMPR)=98.534 E(VDW )=1283.232 E(ELEC)=-20776.035 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=21.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16241.341 grad(E)=8.583 E(BOND)=555.518 E(ANGL)=308.964 | | E(DIHE)=2242.426 E(IMPR)=115.726 E(VDW )=1282.400 E(ELEC)=-20773.682 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=21.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16256.730 grad(E)=4.058 E(BOND)=563.451 E(ANGL)=309.050 | | E(DIHE)=2242.311 E(IMPR)=92.993 E(VDW )=1282.731 E(ELEC)=-20774.758 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16278.822 grad(E)=2.624 E(BOND)=549.791 E(ANGL)=303.305 | | E(DIHE)=2242.162 E(IMPR)=89.452 E(VDW )=1282.144 E(ELEC)=-20772.948 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=21.175 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16289.394 grad(E)=2.896 E(BOND)=540.779 E(ANGL)=299.454 | | E(DIHE)=2242.046 E(IMPR)=90.271 E(VDW )=1281.553 E(ELEC)=-20770.560 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=21.022 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16293.585 grad(E)=5.347 E(BOND)=533.515 E(ANGL)=296.058 | | E(DIHE)=2241.283 E(IMPR)=98.031 E(VDW )=1280.309 E(ELEC)=-20769.573 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=20.852 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16298.911 grad(E)=2.798 E(BOND)=535.694 E(ANGL)=296.905 | | E(DIHE)=2241.568 E(IMPR)=89.220 E(VDW )=1280.807 E(ELEC)=-20769.994 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=20.921 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16310.407 grad(E)=2.020 E(BOND)=530.888 E(ANGL)=294.602 | | E(DIHE)=2241.338 E(IMPR)=87.191 E(VDW )=1279.747 E(ELEC)=-20770.951 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=20.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16311.502 grad(E)=2.614 E(BOND)=529.786 E(ANGL)=294.202 | | E(DIHE)=2241.269 E(IMPR)=88.490 E(VDW )=1279.341 E(ELEC)=-20771.352 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=20.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16325.555 grad(E)=1.916 E(BOND)=526.974 E(ANGL)=291.743 | | E(DIHE)=2241.128 E(IMPR)=86.252 E(VDW )=1277.545 E(ELEC)=-20775.903 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=20.653 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16326.732 grad(E)=2.454 E(BOND)=527.076 E(ANGL)=291.623 | | E(DIHE)=2241.131 E(IMPR)=87.440 E(VDW )=1276.939 E(ELEC)=-20777.650 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=20.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16334.922 grad(E)=3.562 E(BOND)=528.121 E(ANGL)=289.637 | | E(DIHE)=2241.638 E(IMPR)=90.825 E(VDW )=1274.512 E(ELEC)=-20786.316 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=20.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16336.386 grad(E)=2.470 E(BOND)=527.081 E(ANGL)=289.752 | | E(DIHE)=2241.480 E(IMPR)=87.416 E(VDW )=1275.128 E(ELEC)=-20783.895 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=20.488 | | E(COUP)=0.000 E(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 =-16348.644 grad(E)=1.945 E(BOND)=528.707 E(ANGL)=286.565 | | E(DIHE)=2241.568 E(IMPR)=85.949 E(VDW )=1273.403 E(ELEC)=-20791.389 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=20.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16349.604 grad(E)=2.500 E(BOND)=530.328 E(ANGL)=285.991 | | E(DIHE)=2241.649 E(IMPR)=87.156 E(VDW )=1272.869 E(ELEC)=-20794.143 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16362.935 grad(E)=2.682 E(BOND)=532.943 E(ANGL)=283.220 | | E(DIHE)=2241.179 E(IMPR)=88.525 E(VDW )=1271.174 E(ELEC)=-20806.435 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=20.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16362.936 grad(E)=2.705 E(BOND)=532.993 E(ANGL)=283.218 | | E(DIHE)=2241.176 E(IMPR)=88.597 E(VDW )=1271.163 E(ELEC)=-20806.543 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=20.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16368.747 grad(E)=4.113 E(BOND)=537.652 E(ANGL)=282.823 | | E(DIHE)=2241.021 E(IMPR)=92.905 E(VDW )=1270.175 E(ELEC)=-20819.873 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=20.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16371.460 grad(E)=2.442 E(BOND)=535.069 E(ANGL)=282.503 | | E(DIHE)=2241.059 E(IMPR)=88.067 E(VDW )=1270.414 E(ELEC)=-20815.075 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=20.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16380.384 grad(E)=1.449 E(BOND)=536.781 E(ANGL)=281.484 | | E(DIHE)=2240.770 E(IMPR)=85.928 E(VDW )=1269.884 E(ELEC)=-20821.871 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=20.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.173 grad(E)=1.777 E(BOND)=538.363 E(ANGL)=281.514 | | E(DIHE)=2240.681 E(IMPR)=86.363 E(VDW )=1269.763 E(ELEC)=-20824.575 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=20.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16385.633 grad(E)=2.312 E(BOND)=538.716 E(ANGL)=280.218 | | E(DIHE)=2240.445 E(IMPR)=87.134 E(VDW )=1269.343 E(ELEC)=-20828.296 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=20.515 | | E(COUP)=0.000 E(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 =-16385.713 grad(E)=2.031 E(BOND)=538.572 E(ANGL)=280.305 | | E(DIHE)=2240.471 E(IMPR)=86.625 E(VDW )=1269.382 E(ELEC)=-20827.861 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=20.511 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16391.474 grad(E)=1.420 E(BOND)=538.064 E(ANGL)=279.183 | | E(DIHE)=2240.372 E(IMPR)=85.536 E(VDW )=1268.962 E(ELEC)=-20830.404 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=20.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16391.923 grad(E)=1.793 E(BOND)=538.285 E(ANGL)=279.039 | | E(DIHE)=2240.344 E(IMPR)=86.065 E(VDW )=1268.849 E(ELEC)=-20831.337 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=20.546 | | E(COUP)=0.000 E(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 =-16398.399 grad(E)=1.509 E(BOND)=536.008 E(ANGL)=278.209 | | E(DIHE)=2240.158 E(IMPR)=85.695 E(VDW )=1268.466 E(ELEC)=-20833.696 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=20.595 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16399.236 grad(E)=2.088 E(BOND)=535.443 E(ANGL)=278.210 | | E(DIHE)=2240.075 E(IMPR)=86.839 E(VDW )=1268.353 E(ELEC)=-20834.897 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=20.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.838 grad(E)=2.008 E(BOND)=533.467 E(ANGL)=278.700 | | E(DIHE)=2239.813 E(IMPR)=86.612 E(VDW )=1268.290 E(ELEC)=-20838.437 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=20.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16405.162 grad(E)=1.579 E(BOND)=533.517 E(ANGL)=278.431 | | E(DIHE)=2239.856 E(IMPR)=85.825 E(VDW )=1268.262 E(ELEC)=-20837.768 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=20.706 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16409.671 grad(E)=1.037 E(BOND)=531.886 E(ANGL)=277.961 | | E(DIHE)=2239.703 E(IMPR)=85.146 E(VDW )=1268.153 E(ELEC)=-20839.281 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=20.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16410.216 grad(E)=1.337 E(BOND)=531.636 E(ANGL)=278.047 | | E(DIHE)=2239.636 E(IMPR)=85.541 E(VDW )=1268.144 E(ELEC)=-20840.019 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=20.737 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16414.077 grad(E)=1.452 E(BOND)=530.202 E(ANGL)=277.258 | | E(DIHE)=2239.747 E(IMPR)=85.445 E(VDW )=1268.347 E(ELEC)=-20841.919 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=20.748 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16414.095 grad(E)=1.556 E(BOND)=530.149 E(ANGL)=277.238 | | E(DIHE)=2239.757 E(IMPR)=85.604 E(VDW )=1268.368 E(ELEC)=-20842.059 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=20.750 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16418.211 grad(E)=1.694 E(BOND)=529.347 E(ANGL)=276.060 | | E(DIHE)=2239.858 E(IMPR)=85.930 E(VDW )=1268.848 E(ELEC)=-20845.137 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=20.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16418.227 grad(E)=1.801 E(BOND)=529.343 E(ANGL)=276.021 | | E(DIHE)=2239.865 E(IMPR)=86.108 E(VDW )=1268.886 E(ELEC)=-20845.337 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=20.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16423.051 grad(E)=1.246 E(BOND)=529.559 E(ANGL)=275.815 | | E(DIHE)=2240.087 E(IMPR)=84.872 E(VDW )=1269.705 E(ELEC)=-20850.009 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=20.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16423.190 grad(E)=1.451 E(BOND)=529.797 E(ANGL)=275.906 | | E(DIHE)=2240.136 E(IMPR)=85.089 E(VDW )=1269.897 E(ELEC)=-20850.947 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=20.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16427.090 grad(E)=1.448 E(BOND)=530.353 E(ANGL)=275.771 | | E(DIHE)=2240.226 E(IMPR)=84.789 E(VDW )=1270.698 E(ELEC)=-20855.920 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=20.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16427.272 grad(E)=1.794 E(BOND)=530.710 E(ANGL)=275.863 | | E(DIHE)=2240.254 E(IMPR)=85.198 E(VDW )=1270.938 E(ELEC)=-20857.250 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=20.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.777 grad(E)=1.544 E(BOND)=532.783 E(ANGL)=275.733 | | E(DIHE)=2240.245 E(IMPR)=84.719 E(VDW )=1272.005 E(ELEC)=-20863.398 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=20.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.848 grad(E)=1.333 E(BOND)=532.409 E(ANGL)=275.683 | | E(DIHE)=2240.244 E(IMPR)=84.475 E(VDW )=1271.860 E(ELEC)=-20862.638 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=20.870 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16433.853 grad(E)=0.958 E(BOND)=532.627 E(ANGL)=274.986 | | E(DIHE)=2240.185 E(IMPR)=84.001 E(VDW )=1272.254 E(ELEC)=-20865.032 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=20.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16435.063 grad(E)=1.368 E(BOND)=533.569 E(ANGL)=274.606 | | E(DIHE)=2240.137 E(IMPR)=84.465 E(VDW )=1272.784 E(ELEC)=-20867.781 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=20.857 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16437.727 grad(E)=2.002 E(BOND)=535.305 E(ANGL)=274.110 | | E(DIHE)=2239.861 E(IMPR)=85.022 E(VDW )=1273.748 E(ELEC)=-20872.957 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=20.851 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16438.144 grad(E)=1.417 E(BOND)=534.595 E(ANGL)=274.106 | | E(DIHE)=2239.930 E(IMPR)=84.164 E(VDW )=1273.460 E(ELEC)=-20871.570 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=20.851 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16440.778 grad(E)=1.435 E(BOND)=535.728 E(ANGL)=273.943 | | E(DIHE)=2239.403 E(IMPR)=84.465 E(VDW )=1274.213 E(ELEC)=-20875.693 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=20.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16440.835 grad(E)=1.240 E(BOND)=535.508 E(ANGL)=273.914 | | E(DIHE)=2239.468 E(IMPR)=84.178 E(VDW )=1274.108 E(ELEC)=-20875.172 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=20.837 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16443.451 grad(E)=1.033 E(BOND)=535.547 E(ANGL)=273.953 | | E(DIHE)=2239.182 E(IMPR)=83.994 E(VDW )=1274.704 E(ELEC)=-20877.935 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=20.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16443.668 grad(E)=1.346 E(BOND)=535.751 E(ANGL)=274.091 | | E(DIHE)=2239.077 E(IMPR)=84.362 E(VDW )=1274.952 E(ELEC)=-20878.988 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=20.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16446.111 grad(E)=1.489 E(BOND)=535.249 E(ANGL)=274.111 | | E(DIHE)=2238.915 E(IMPR)=84.543 E(VDW )=1275.826 E(ELEC)=-20881.764 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=20.735 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16446.158 grad(E)=1.299 E(BOND)=535.251 E(ANGL)=274.070 | | E(DIHE)=2238.933 E(IMPR)=84.288 E(VDW )=1275.713 E(ELEC)=-20881.430 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=20.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16449.031 grad(E)=1.012 E(BOND)=533.924 E(ANGL)=273.696 | | E(DIHE)=2238.763 E(IMPR)=83.862 E(VDW )=1276.374 E(ELEC)=-20882.632 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=20.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16449.209 grad(E)=1.267 E(BOND)=533.705 E(ANGL)=273.712 | | E(DIHE)=2238.715 E(IMPR)=84.088 E(VDW )=1276.607 E(ELEC)=-20883.011 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=20.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16450.344 grad(E)=1.882 E(BOND)=532.487 E(ANGL)=273.718 | | E(DIHE)=2238.489 E(IMPR)=84.625 E(VDW )=1277.500 E(ELEC)=-20884.153 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=20.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16451.013 grad(E)=1.067 E(BOND)=532.783 E(ANGL)=273.603 | | E(DIHE)=2238.571 E(IMPR)=83.631 E(VDW )=1277.141 E(ELEC)=-20883.723 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=20.644 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16452.894 grad(E)=0.677 E(BOND)=532.079 E(ANGL)=273.560 | | E(DIHE)=2238.321 E(IMPR)=83.096 E(VDW )=1277.521 E(ELEC)=-20884.454 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=20.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16453.424 grad(E)=0.858 E(BOND)=531.848 E(ANGL)=273.787 | | E(DIHE)=2238.110 E(IMPR)=83.039 E(VDW )=1277.886 E(ELEC)=-20885.096 | | E(HARM)=0.000 E(CDIH)=6.402 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16455.553 grad(E)=0.688 E(BOND)=531.406 E(ANGL)=273.918 | | E(DIHE)=2237.794 E(IMPR)=82.649 E(VDW )=1278.570 E(ELEC)=-20886.793 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=20.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-16455.882 grad(E)=0.965 E(BOND)=531.456 E(ANGL)=274.202 | | E(DIHE)=2237.621 E(IMPR)=82.759 E(VDW )=1278.991 E(ELEC)=-20887.768 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-16458.080 grad(E)=1.322 E(BOND)=532.201 E(ANGL)=273.265 | | E(DIHE)=2237.457 E(IMPR)=83.404 E(VDW )=1280.097 E(ELEC)=-20891.404 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=20.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16458.105 grad(E)=1.192 E(BOND)=532.077 E(ANGL)=273.316 | | E(DIHE)=2237.471 E(IMPR)=83.209 E(VDW )=1279.985 E(ELEC)=-20891.058 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=20.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16459.946 grad(E)=1.182 E(BOND)=533.279 E(ANGL)=272.654 | | E(DIHE)=2237.266 E(IMPR)=83.365 E(VDW )=1281.178 E(ELEC)=-20894.630 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=20.414 | | E(COUP)=0.000 E(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 =-16460.002 grad(E)=0.994 E(BOND)=533.039 E(ANGL)=272.704 | | E(DIHE)=2237.294 E(IMPR)=83.140 E(VDW )=1280.995 E(ELEC)=-20894.107 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=20.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16461.684 grad(E)=0.802 E(BOND)=533.587 E(ANGL)=272.380 | | E(DIHE)=2237.069 E(IMPR)=83.125 E(VDW )=1281.812 E(ELEC)=-20896.537 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=20.441 | | E(COUP)=0.000 E(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 =-16461.820 grad(E)=1.039 E(BOND)=533.921 E(ANGL)=272.337 | | E(DIHE)=2236.989 E(IMPR)=83.390 E(VDW )=1282.133 E(ELEC)=-20897.450 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=20.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16463.158 grad(E)=1.293 E(BOND)=534.978 E(ANGL)=272.463 | | E(DIHE)=2236.902 E(IMPR)=83.570 E(VDW )=1283.513 E(ELEC)=-20901.362 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=20.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16463.259 grad(E)=0.999 E(BOND)=534.691 E(ANGL)=272.393 | | E(DIHE)=2236.918 E(IMPR)=83.274 E(VDW )=1283.216 E(ELEC)=-20900.545 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16464.958 grad(E)=0.757 E(BOND)=535.231 E(ANGL)=272.377 | | E(DIHE)=2236.948 E(IMPR)=82.964 E(VDW )=1284.333 E(ELEC)=-20903.623 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=20.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16465.103 grad(E)=0.977 E(BOND)=535.573 E(ANGL)=272.455 | | E(DIHE)=2236.965 E(IMPR)=83.118 E(VDW )=1284.784 E(ELEC)=-20904.821 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=20.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16466.528 grad(E)=1.261 E(BOND)=536.272 E(ANGL)=272.146 | | E(DIHE)=2236.897 E(IMPR)=83.214 E(VDW )=1286.330 E(ELEC)=-20908.380 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=20.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16466.585 grad(E)=1.040 E(BOND)=536.095 E(ANGL)=272.162 | | E(DIHE)=2236.907 E(IMPR)=83.015 E(VDW )=1286.068 E(ELEC)=-20907.795 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=20.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16468.026 grad(E)=0.890 E(BOND)=536.078 E(ANGL)=272.056 | | E(DIHE)=2236.765 E(IMPR)=82.721 E(VDW )=1287.529 E(ELEC)=-20910.264 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=20.708 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16468.027 grad(E)=0.866 E(BOND)=536.071 E(ANGL)=272.053 | | E(DIHE)=2236.769 E(IMPR)=82.704 E(VDW )=1287.488 E(ELEC)=-20910.198 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=20.706 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16469.495 grad(E)=0.620 E(BOND)=535.278 E(ANGL)=271.852 | | E(DIHE)=2236.667 E(IMPR)=82.477 E(VDW )=1288.641 E(ELEC)=-20911.487 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=20.727 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-16469.891 grad(E)=0.880 E(BOND)=534.861 E(ANGL)=271.857 | | E(DIHE)=2236.586 E(IMPR)=82.657 E(VDW )=1289.656 E(ELEC)=-20912.587 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=20.747 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16470.551 grad(E)=1.676 E(BOND)=534.086 E(ANGL)=271.894 | | E(DIHE)=2236.491 E(IMPR)=83.699 E(VDW )=1291.995 E(ELEC)=-20915.787 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=20.765 | | E(COUP)=0.000 E(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 =-16471.024 grad(E)=0.957 E(BOND)=534.268 E(ANGL)=271.782 | | E(DIHE)=2236.524 E(IMPR)=82.804 E(VDW )=1291.063 E(ELEC)=-20914.534 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=20.757 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16472.317 grad(E)=0.674 E(BOND)=533.909 E(ANGL)=271.916 | | E(DIHE)=2236.559 E(IMPR)=82.685 E(VDW )=1292.547 E(ELEC)=-20917.005 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=20.767 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16472.344 grad(E)=0.768 E(BOND)=533.899 E(ANGL)=271.972 | | E(DIHE)=2236.566 E(IMPR)=82.762 E(VDW )=1292.798 E(ELEC)=-20917.415 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=20.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16473.367 grad(E)=0.748 E(BOND)=533.676 E(ANGL)=271.955 | | E(DIHE)=2236.534 E(IMPR)=82.763 E(VDW )=1293.932 E(ELEC)=-20919.303 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=20.765 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-16473.407 grad(E)=0.909 E(BOND)=533.662 E(ANGL)=271.977 | | E(DIHE)=2236.527 E(IMPR)=82.897 E(VDW )=1294.208 E(ELEC)=-20919.756 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=20.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16474.499 grad(E)=0.792 E(BOND)=533.419 E(ANGL)=271.946 | | E(DIHE)=2236.420 E(IMPR)=82.904 E(VDW )=1295.696 E(ELEC)=-20921.950 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=20.750 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16474.500 grad(E)=0.814 E(BOND)=533.418 E(ANGL)=271.950 | | E(DIHE)=2236.417 E(IMPR)=82.923 E(VDW )=1295.740 E(ELEC)=-20922.013 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=20.750 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16475.646 grad(E)=0.620 E(BOND)=533.036 E(ANGL)=271.813 | | E(DIHE)=2236.481 E(IMPR)=82.723 E(VDW )=1297.116 E(ELEC)=-20923.838 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=20.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16475.767 grad(E)=0.819 E(BOND)=532.951 E(ANGL)=271.811 | | E(DIHE)=2236.513 E(IMPR)=82.863 E(VDW )=1297.743 E(ELEC)=-20924.653 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=20.727 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16477.074 grad(E)=0.827 E(BOND)=533.105 E(ANGL)=271.603 | | E(DIHE)=2236.589 E(IMPR)=82.684 E(VDW )=1299.999 E(ELEC)=-20928.040 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=20.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16477.075 grad(E)=0.854 E(BOND)=533.120 E(ANGL)=271.603 | | E(DIHE)=2236.592 E(IMPR)=82.701 E(VDW )=1300.075 E(ELEC)=-20928.152 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=20.704 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16478.223 grad(E)=0.831 E(BOND)=534.123 E(ANGL)=271.592 | | E(DIHE)=2236.564 E(IMPR)=82.643 E(VDW )=1302.577 E(ELEC)=-20932.680 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=20.683 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16478.240 grad(E)=0.734 E(BOND)=533.984 E(ANGL)=271.574 | | E(DIHE)=2236.566 E(IMPR)=82.561 E(VDW )=1302.299 E(ELEC)=-20932.185 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=20.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16479.393 grad(E)=0.539 E(BOND)=534.749 E(ANGL)=271.623 | | E(DIHE)=2236.481 E(IMPR)=82.478 E(VDW )=1303.955 E(ELEC)=-20935.555 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=20.660 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16479.541 grad(E)=0.722 E(BOND)=535.297 E(ANGL)=271.735 | | E(DIHE)=2236.442 E(IMPR)=82.604 E(VDW )=1304.811 E(ELEC)=-20937.267 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16480.208 grad(E)=1.352 E(BOND)=535.883 E(ANGL)=271.636 | | E(DIHE)=2236.314 E(IMPR)=83.363 E(VDW )=1307.298 E(ELEC)=-20941.368 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=20.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16480.398 grad(E)=0.890 E(BOND)=535.628 E(ANGL)=271.623 | | E(DIHE)=2236.353 E(IMPR)=82.843 E(VDW )=1306.495 E(ELEC)=-20940.059 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=20.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16481.536 grad(E)=0.545 E(BOND)=535.744 E(ANGL)=271.481 | | E(DIHE)=2236.286 E(IMPR)=82.731 E(VDW )=1308.215 E(ELEC)=-20942.615 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=20.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16481.674 grad(E)=0.684 E(BOND)=535.927 E(ANGL)=271.498 | | E(DIHE)=2236.257 E(IMPR)=82.861 E(VDW )=1309.070 E(ELEC)=-20943.864 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=20.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16482.740 grad(E)=0.552 E(BOND)=536.064 E(ANGL)=271.343 | | E(DIHE)=2236.204 E(IMPR)=82.783 E(VDW )=1310.646 E(ELEC)=-20946.355 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=20.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-16482.952 grad(E)=0.805 E(BOND)=536.330 E(ANGL)=271.348 | | E(DIHE)=2236.173 E(IMPR)=82.934 E(VDW )=1311.748 E(ELEC)=-20948.070 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16483.336 grad(E)=1.432 E(BOND)=536.547 E(ANGL)=271.815 | | E(DIHE)=2236.105 E(IMPR)=83.231 E(VDW )=1314.507 E(ELEC)=-20952.102 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=20.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16483.704 grad(E)=0.775 E(BOND)=536.381 E(ANGL)=271.570 | | E(DIHE)=2236.131 E(IMPR)=82.728 E(VDW )=1313.362 E(ELEC)=-20950.444 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=20.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16484.608 grad(E)=0.558 E(BOND)=535.961 E(ANGL)=271.825 | | E(DIHE)=2236.095 E(IMPR)=82.475 E(VDW )=1314.901 E(ELEC)=-20952.365 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=20.454 | | E(COUP)=0.000 E(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 =-16484.695 grad(E)=0.722 E(BOND)=535.860 E(ANGL)=271.978 | | E(DIHE)=2236.083 E(IMPR)=82.526 E(VDW )=1315.556 E(ELEC)=-20953.171 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=20.446 | | E(COUP)=0.000 E(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 =-16485.453 grad(E)=0.751 E(BOND)=535.142 E(ANGL)=272.069 | | E(DIHE)=2236.013 E(IMPR)=82.498 E(VDW )=1317.499 E(ELEC)=-20955.089 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=20.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16485.463 grad(E)=0.667 E(BOND)=535.201 E(ANGL)=272.047 | | E(DIHE)=2236.020 E(IMPR)=82.442 E(VDW )=1317.291 E(ELEC)=-20954.885 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=20.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16486.273 grad(E)=0.530 E(BOND)=534.659 E(ANGL)=271.871 | | E(DIHE)=2235.957 E(IMPR)=82.375 E(VDW )=1318.719 E(ELEC)=-20956.277 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=20.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16486.320 grad(E)=0.662 E(BOND)=534.540 E(ANGL)=271.850 | | E(DIHE)=2235.939 E(IMPR)=82.467 E(VDW )=1319.160 E(ELEC)=-20956.701 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=20.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16487.280 grad(E)=0.587 E(BOND)=534.430 E(ANGL)=271.813 | | E(DIHE)=2235.767 E(IMPR)=82.407 E(VDW )=1321.063 E(ELEC)=-20959.211 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=20.450 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16487.298 grad(E)=0.673 E(BOND)=534.450 E(ANGL)=271.834 | | E(DIHE)=2235.741 E(IMPR)=82.462 E(VDW )=1321.373 E(ELEC)=-20959.614 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=20.454 | | E(COUP)=0.000 E(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 =-16487.729 grad(E)=1.249 E(BOND)=534.810 E(ANGL)=271.944 | | E(DIHE)=2235.582 E(IMPR)=83.100 E(VDW )=1323.737 E(ELEC)=-20963.398 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=20.512 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16487.926 grad(E)=0.764 E(BOND)=534.626 E(ANGL)=271.866 | | E(DIHE)=2235.637 E(IMPR)=82.623 E(VDW )=1322.883 E(ELEC)=-20962.041 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=20.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16488.764 grad(E)=0.485 E(BOND)=534.985 E(ANGL)=271.911 | | E(DIHE)=2235.619 E(IMPR)=82.406 E(VDW )=1324.412 E(ELEC)=-20964.637 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=20.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16488.872 grad(E)=0.621 E(BOND)=535.266 E(ANGL)=271.993 | | E(DIHE)=2235.612 E(IMPR)=82.442 E(VDW )=1325.197 E(ELEC)=-20965.955 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=20.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16489.677 grad(E)=0.575 E(BOND)=535.472 E(ANGL)=271.925 | | E(DIHE)=2235.533 E(IMPR)=82.227 E(VDW )=1326.690 E(ELEC)=-20968.220 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=20.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16489.751 grad(E)=0.768 E(BOND)=535.619 E(ANGL)=271.942 | | E(DIHE)=2235.502 E(IMPR)=82.274 E(VDW )=1327.307 E(ELEC)=-20969.145 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=20.653 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16490.383 grad(E)=0.812 E(BOND)=536.131 E(ANGL)=271.882 | | E(DIHE)=2235.365 E(IMPR)=82.003 E(VDW )=1329.466 E(ELEC)=-20972.115 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=20.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16490.438 grad(E)=0.610 E(BOND)=535.980 E(ANGL)=271.870 | | E(DIHE)=2235.394 E(IMPR)=81.940 E(VDW )=1328.988 E(ELEC)=-20971.464 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=20.716 | | E(COUP)=0.000 E(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 =-16491.059 grad(E)=0.464 E(BOND)=536.110 E(ANGL)=271.794 | | E(DIHE)=2235.365 E(IMPR)=81.823 E(VDW )=1330.090 E(ELEC)=-20973.084 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=20.747 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16491.209 grad(E)=0.676 E(BOND)=536.303 E(ANGL)=271.786 | | E(DIHE)=2235.344 E(IMPR)=81.912 E(VDW )=1330.965 E(ELEC)=-20974.355 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=20.771 | | E(COUP)=0.000 E(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 =-16491.934 grad(E)=0.690 E(BOND)=536.769 E(ANGL)=271.704 | | E(DIHE)=2235.379 E(IMPR)=82.001 E(VDW )=1332.942 E(ELEC)=-20977.589 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=20.812 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16491.937 grad(E)=0.650 E(BOND)=536.734 E(ANGL)=271.702 | | E(DIHE)=2235.377 E(IMPR)=81.970 E(VDW )=1332.830 E(ELEC)=-20977.407 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=20.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16492.748 grad(E)=0.506 E(BOND)=536.979 E(ANGL)=271.596 | | E(DIHE)=2235.385 E(IMPR)=81.893 E(VDW )=1334.525 E(ELEC)=-20980.085 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=20.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16492.784 grad(E)=0.615 E(BOND)=537.086 E(ANGL)=271.599 | | E(DIHE)=2235.389 E(IMPR)=81.963 E(VDW )=1334.969 E(ELEC)=-20980.777 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=20.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16493.644 grad(E)=0.516 E(BOND)=537.007 E(ANGL)=271.319 | | E(DIHE)=2235.348 E(IMPR)=81.932 E(VDW )=1336.885 E(ELEC)=-20983.190 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=20.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16493.660 grad(E)=0.589 E(BOND)=537.028 E(ANGL)=271.298 | | E(DIHE)=2235.343 E(IMPR)=81.983 E(VDW )=1337.186 E(ELEC)=-20983.562 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=20.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16494.262 grad(E)=0.914 E(BOND)=536.697 E(ANGL)=270.939 | | E(DIHE)=2235.342 E(IMPR)=82.250 E(VDW )=1339.213 E(ELEC)=-20985.711 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=20.807 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16494.302 grad(E)=0.721 E(BOND)=536.728 E(ANGL)=270.986 | | E(DIHE)=2235.341 E(IMPR)=82.103 E(VDW )=1338.803 E(ELEC)=-20985.281 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=20.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16494.849 grad(E)=0.646 E(BOND)=536.543 E(ANGL)=270.795 | | E(DIHE)=2235.396 E(IMPR)=82.085 E(VDW )=1340.464 E(ELEC)=-20987.109 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=20.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16494.862 grad(E)=0.555 E(BOND)=536.551 E(ANGL)=270.810 | | E(DIHE)=2235.388 E(IMPR)=82.034 E(VDW )=1340.249 E(ELEC)=-20986.874 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=20.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16495.381 grad(E)=0.412 E(BOND)=536.485 E(ANGL)=270.722 | | E(DIHE)=2235.396 E(IMPR)=81.926 E(VDW )=1341.155 E(ELEC)=-20988.059 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=20.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-16495.624 grad(E)=0.613 E(BOND)=536.530 E(ANGL)=270.703 | | E(DIHE)=2235.410 E(IMPR)=81.965 E(VDW )=1342.340 E(ELEC)=-20989.591 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=20.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16496.026 grad(E)=0.999 E(BOND)=536.591 E(ANGL)=270.815 | | E(DIHE)=2235.230 E(IMPR)=82.323 E(VDW )=1344.464 E(ELEC)=-20992.416 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=20.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16496.142 grad(E)=0.649 E(BOND)=536.533 E(ANGL)=270.755 | | E(DIHE)=2235.287 E(IMPR)=82.034 E(VDW )=1343.778 E(ELEC)=-20991.511 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=20.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16496.822 grad(E)=0.425 E(BOND)=536.491 E(ANGL)=270.892 | | E(DIHE)=2235.222 E(IMPR)=81.956 E(VDW )=1345.167 E(ELEC)=-20993.429 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=20.759 | | E(COUP)=0.000 E(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 =-16496.896 grad(E)=0.543 E(BOND)=536.546 E(ANGL)=271.001 | | E(DIHE)=2235.195 E(IMPR)=82.020 E(VDW )=1345.806 E(ELEC)=-20994.301 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=20.747 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16497.471 grad(E)=0.575 E(BOND)=536.620 E(ANGL)=271.019 | | E(DIHE)=2235.213 E(IMPR)=82.052 E(VDW )=1347.098 E(ELEC)=-20996.275 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=20.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16497.475 grad(E)=0.628 E(BOND)=536.638 E(ANGL)=271.027 | | E(DIHE)=2235.215 E(IMPR)=82.086 E(VDW )=1347.222 E(ELEC)=-20996.463 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=20.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16498.097 grad(E)=0.488 E(BOND)=536.970 E(ANGL)=271.021 | | E(DIHE)=2235.232 E(IMPR)=81.977 E(VDW )=1348.626 E(ELEC)=-20998.737 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=20.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16498.101 grad(E)=0.525 E(BOND)=537.008 E(ANGL)=271.028 | | E(DIHE)=2235.233 E(IMPR)=81.994 E(VDW )=1348.740 E(ELEC)=-20998.920 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=20.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16498.658 grad(E)=0.439 E(BOND)=537.363 E(ANGL)=271.259 | | E(DIHE)=2235.269 E(IMPR)=81.832 E(VDW )=1349.765 E(ELEC)=-21000.926 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=20.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16498.704 grad(E)=0.571 E(BOND)=537.540 E(ANGL)=271.377 | | E(DIHE)=2235.285 E(IMPR)=81.853 E(VDW )=1350.159 E(ELEC)=-21001.687 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=20.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16499.135 grad(E)=0.755 E(BOND)=538.210 E(ANGL)=271.705 | | E(DIHE)=2235.219 E(IMPR)=82.030 E(VDW )=1351.466 E(ELEC)=-21004.445 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=20.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16499.173 grad(E)=0.573 E(BOND)=538.034 E(ANGL)=271.614 | | E(DIHE)=2235.233 E(IMPR)=81.908 E(VDW )=1351.175 E(ELEC)=-21003.835 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=20.561 | | E(COUP)=0.000 E(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 =-16499.703 grad(E)=0.474 E(BOND)=538.373 E(ANGL)=271.648 | | E(DIHE)=2235.187 E(IMPR)=81.956 E(VDW )=1352.187 E(ELEC)=-21005.697 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=20.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16499.712 grad(E)=0.536 E(BOND)=538.439 E(ANGL)=271.663 | | E(DIHE)=2235.181 E(IMPR)=82.002 E(VDW )=1352.337 E(ELEC)=-21005.970 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=20.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16500.237 grad(E)=0.552 E(BOND)=538.466 E(ANGL)=271.387 | | E(DIHE)=2235.165 E(IMPR)=82.020 E(VDW )=1353.391 E(ELEC)=-21007.328 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=20.515 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-16500.244 grad(E)=0.619 E(BOND)=538.484 E(ANGL)=271.361 | | E(DIHE)=2235.163 E(IMPR)=82.055 E(VDW )=1353.527 E(ELEC)=-21007.502 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=20.512 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16500.701 grad(E)=0.629 E(BOND)=538.425 E(ANGL)=271.060 | | E(DIHE)=2235.121 E(IMPR)=82.049 E(VDW )=1354.739 E(ELEC)=-21008.819 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=20.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16500.711 grad(E)=0.546 E(BOND)=538.421 E(ANGL)=271.088 | | E(DIHE)=2235.126 E(IMPR)=82.007 E(VDW )=1354.589 E(ELEC)=-21008.658 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16501.244 grad(E)=0.371 E(BOND)=538.154 E(ANGL)=271.166 | | E(DIHE)=2235.014 E(IMPR)=81.902 E(VDW )=1355.435 E(ELEC)=-21009.620 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=20.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-16501.407 grad(E)=0.503 E(BOND)=538.022 E(ANGL)=271.313 | | E(DIHE)=2234.912 E(IMPR)=81.925 E(VDW )=1356.236 E(ELEC)=-21010.517 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=20.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16501.823 grad(E)=0.747 E(BOND)=537.787 E(ANGL)=271.576 | | E(DIHE)=2234.853 E(IMPR)=82.009 E(VDW )=1357.488 E(ELEC)=-21012.193 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=20.506 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-16501.865 grad(E)=0.562 E(BOND)=537.814 E(ANGL)=271.498 | | E(DIHE)=2234.866 E(IMPR)=81.901 E(VDW )=1357.196 E(ELEC)=-21011.807 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16502.347 grad(E)=0.477 E(BOND)=537.607 E(ANGL)=271.632 | | E(DIHE)=2234.894 E(IMPR)=81.742 E(VDW )=1358.117 E(ELEC)=-21013.002 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=20.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.349 grad(E)=0.504 E(BOND)=537.602 E(ANGL)=271.644 | | E(DIHE)=2234.896 E(IMPR)=81.747 E(VDW )=1358.171 E(ELEC)=-21013.072 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=20.520 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16502.742 grad(E)=0.559 E(BOND)=537.308 E(ANGL)=271.642 | | E(DIHE)=2234.910 E(IMPR)=81.636 E(VDW )=1358.967 E(ELEC)=-21013.903 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=20.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.742 grad(E)=0.565 E(BOND)=537.305 E(ANGL)=271.643 | | E(DIHE)=2234.910 E(IMPR)=81.638 E(VDW )=1358.976 E(ELEC)=-21013.913 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=20.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16503.180 grad(E)=0.441 E(BOND)=537.147 E(ANGL)=271.547 | | E(DIHE)=2234.898 E(IMPR)=81.527 E(VDW )=1359.777 E(ELEC)=-21014.822 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=20.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16503.186 grad(E)=0.493 E(BOND)=537.138 E(ANGL)=271.543 | | E(DIHE)=2234.897 E(IMPR)=81.542 E(VDW )=1359.882 E(ELEC)=-21014.939 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=20.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16503.628 grad(E)=0.363 E(BOND)=537.308 E(ANGL)=271.442 | | E(DIHE)=2234.862 E(IMPR)=81.584 E(VDW )=1360.549 E(ELEC)=-21016.143 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=20.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16503.675 grad(E)=0.477 E(BOND)=537.424 E(ANGL)=271.420 | | E(DIHE)=2234.848 E(IMPR)=81.686 E(VDW )=1360.851 E(ELEC)=-21016.683 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=20.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-16504.060 grad(E)=0.636 E(BOND)=538.073 E(ANGL)=271.375 | | E(DIHE)=2234.857 E(IMPR)=81.887 E(VDW )=1361.674 E(ELEC)=-21018.711 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=20.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16504.070 grad(E)=0.546 E(BOND)=537.970 E(ANGL)=271.372 | | E(DIHE)=2234.855 E(IMPR)=81.823 E(VDW )=1361.561 E(ELEC)=-21018.436 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=20.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16504.474 grad(E)=0.461 E(BOND)=538.522 E(ANGL)=271.330 | | E(DIHE)=2234.878 E(IMPR)=81.863 E(VDW )=1362.241 E(ELEC)=-21020.082 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=20.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16504.474 grad(E)=0.471 E(BOND)=538.536 E(ANGL)=271.330 | | E(DIHE)=2234.879 E(IMPR)=81.869 E(VDW )=1362.256 E(ELEC)=-21020.118 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=20.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16504.918 grad(E)=0.322 E(BOND)=538.628 E(ANGL)=271.222 | | E(DIHE)=2234.843 E(IMPR)=81.811 E(VDW )=1362.837 E(ELEC)=-21021.004 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=20.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-16505.050 grad(E)=0.440 E(BOND)=538.812 E(ANGL)=271.188 | | E(DIHE)=2234.813 E(IMPR)=81.852 E(VDW )=1363.378 E(ELEC)=-21021.816 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=20.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-16505.540 grad(E)=0.531 E(BOND)=538.871 E(ANGL)=270.984 | | E(DIHE)=2234.806 E(IMPR)=81.887 E(VDW )=1364.360 E(ELEC)=-21023.118 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=20.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16505.541 grad(E)=0.517 E(BOND)=538.865 E(ANGL)=270.987 | | E(DIHE)=2234.806 E(IMPR)=81.880 E(VDW )=1364.334 E(ELEC)=-21023.085 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=20.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16505.898 grad(E)=0.627 E(BOND)=539.084 E(ANGL)=270.962 | | E(DIHE)=2234.813 E(IMPR)=81.949 E(VDW )=1365.180 E(ELEC)=-21024.546 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=20.546 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-16505.926 grad(E)=0.480 E(BOND)=539.017 E(ANGL)=270.954 | | E(DIHE)=2234.811 E(IMPR)=81.868 E(VDW )=1364.998 E(ELEC)=-21024.236 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(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 =-16506.330 grad(E)=0.428 E(BOND)=539.053 E(ANGL)=271.022 | | E(DIHE)=2234.805 E(IMPR)=81.833 E(VDW )=1365.506 E(ELEC)=-21025.215 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=20.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16506.350 grad(E)=0.531 E(BOND)=539.086 E(ANGL)=271.056 | | E(DIHE)=2234.803 E(IMPR)=81.875 E(VDW )=1365.650 E(ELEC)=-21025.488 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=20.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16506.649 grad(E)=0.628 E(BOND)=538.994 E(ANGL)=271.100 | | E(DIHE)=2234.834 E(IMPR)=81.822 E(VDW )=1366.271 E(ELEC)=-21026.330 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=20.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16506.678 grad(E)=0.469 E(BOND)=538.997 E(ANGL)=271.079 | | E(DIHE)=2234.827 E(IMPR)=81.769 E(VDW )=1366.128 E(ELEC)=-21026.139 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=20.506 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16507.031 grad(E)=0.317 E(BOND)=538.666 E(ANGL)=270.990 | | E(DIHE)=2234.847 E(IMPR)=81.667 E(VDW )=1366.482 E(ELEC)=-21026.320 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=20.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16507.093 grad(E)=0.424 E(BOND)=538.499 E(ANGL)=270.959 | | E(DIHE)=2234.861 E(IMPR)=81.688 E(VDW )=1366.709 E(ELEC)=-21026.434 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=20.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16507.484 grad(E)=0.423 E(BOND)=538.005 E(ANGL)=270.902 | | E(DIHE)=2234.873 E(IMPR)=81.626 E(VDW )=1367.138 E(ELEC)=-21026.635 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=20.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16507.494 grad(E)=0.494 E(BOND)=537.934 E(ANGL)=270.901 | | E(DIHE)=2234.876 E(IMPR)=81.646 E(VDW )=1367.217 E(ELEC)=-21026.671 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=20.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16507.740 grad(E)=0.660 E(BOND)=537.717 E(ANGL)=270.861 | | E(DIHE)=2234.886 E(IMPR)=81.726 E(VDW )=1367.698 E(ELEC)=-21027.236 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=20.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-16507.783 grad(E)=0.456 E(BOND)=537.760 E(ANGL)=270.861 | | E(DIHE)=2234.883 E(IMPR)=81.624 E(VDW )=1367.563 E(ELEC)=-21027.080 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=20.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16508.147 grad(E)=0.312 E(BOND)=537.784 E(ANGL)=270.796 | | E(DIHE)=2234.907 E(IMPR)=81.584 E(VDW )=1367.863 E(ELEC)=-21027.685 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=20.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-16508.258 grad(E)=0.425 E(BOND)=537.884 E(ANGL)=270.788 | | E(DIHE)=2234.932 E(IMPR)=81.634 E(VDW )=1368.150 E(ELEC)=-21028.250 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=20.441 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-16508.558 grad(E)=0.697 E(BOND)=537.994 E(ANGL)=270.530 | | E(DIHE)=2235.044 E(IMPR)=81.865 E(VDW )=1368.645 E(ELEC)=-21029.174 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=20.411 | | E(COUP)=0.000 E(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 =-16508.583 grad(E)=0.539 E(BOND)=537.953 E(ANGL)=270.575 | | E(DIHE)=2235.019 E(IMPR)=81.757 E(VDW )=1368.538 E(ELEC)=-21028.976 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=20.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16508.949 grad(E)=0.370 E(BOND)=538.076 E(ANGL)=270.329 | | E(DIHE)=2235.068 E(IMPR)=81.860 E(VDW )=1368.886 E(ELEC)=-21029.668 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=20.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16508.955 grad(E)=0.418 E(BOND)=538.106 E(ANGL)=270.301 | | E(DIHE)=2235.076 E(IMPR)=81.901 E(VDW )=1368.939 E(ELEC)=-21029.770 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=20.391 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16509.264 grad(E)=0.344 E(BOND)=538.257 E(ANGL)=270.162 | | E(DIHE)=2235.092 E(IMPR)=81.940 E(VDW )=1369.130 E(ELEC)=-21030.330 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=20.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16509.315 grad(E)=0.492 E(BOND)=538.381 E(ANGL)=270.099 | | E(DIHE)=2235.104 E(IMPR)=82.040 E(VDW )=1369.249 E(ELEC)=-21030.670 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=20.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16509.667 grad(E)=0.432 E(BOND)=538.825 E(ANGL)=270.119 | | E(DIHE)=2235.142 E(IMPR)=81.961 E(VDW )=1369.559 E(ELEC)=-21031.738 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=20.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16509.668 grad(E)=0.423 E(BOND)=538.813 E(ANGL)=270.117 | | E(DIHE)=2235.141 E(IMPR)=81.958 E(VDW )=1369.552 E(ELEC)=-21031.715 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16510.033 grad(E)=0.322 E(BOND)=539.150 E(ANGL)=270.098 | | E(DIHE)=2235.166 E(IMPR)=81.878 E(VDW )=1369.779 E(ELEC)=-21032.522 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16510.099 grad(E)=0.454 E(BOND)=539.423 E(ANGL)=270.119 | | E(DIHE)=2235.185 E(IMPR)=81.899 E(VDW )=1369.929 E(ELEC)=-21033.043 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=20.349 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-16510.298 grad(E)=0.718 E(BOND)=539.700 E(ANGL)=270.109 | | E(DIHE)=2235.283 E(IMPR)=81.925 E(VDW )=1370.245 E(ELEC)=-21033.912 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=20.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-16510.380 grad(E)=0.440 E(BOND)=539.574 E(ANGL)=270.092 | | E(DIHE)=2235.248 E(IMPR)=81.818 E(VDW )=1370.132 E(ELEC)=-21033.608 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=20.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16510.718 grad(E)=0.312 E(BOND)=539.452 E(ANGL)=269.960 | | E(DIHE)=2235.262 E(IMPR)=81.741 E(VDW )=1370.220 E(ELEC)=-21033.739 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=20.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16510.743 grad(E)=0.395 E(BOND)=539.437 E(ANGL)=269.928 | | E(DIHE)=2235.269 E(IMPR)=81.759 E(VDW )=1370.253 E(ELEC)=-21033.786 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=20.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16511.092 grad(E)=0.354 E(BOND)=539.030 E(ANGL)=269.936 | | E(DIHE)=2235.230 E(IMPR)=81.753 E(VDW )=1370.266 E(ELEC)=-21033.710 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=20.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16511.108 grad(E)=0.434 E(BOND)=538.945 E(ANGL)=269.951 | | E(DIHE)=2235.221 E(IMPR)=81.789 E(VDW )=1370.271 E(ELEC)=-21033.689 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=20.347 | | 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 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($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 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.710 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.160 E(NOE)= 1.273 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.074 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.184 E(NOE)= 1.694 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.150 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.200 E(NOE)= 1.998 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.698 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.178 E(NOE)= 1.579 ========== spectrum 1 restraint 100 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.627 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.173 E(NOE)= 1.490 ========== spectrum 1 restraint 857 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.351 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 959 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HB1 17 LYS HB2 R= 5.625 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.145 E(NOE)= 1.049 ========== spectrum 1 restraint 1178 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.050 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.160 E(NOE)= 1.280 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 10 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 10 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.176857E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.831 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.830961 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 42 C | 43 N ) 1.273 1.329 -0.056 0.771 250.000 ( 43 C | 44 N ) 1.277 1.329 -0.052 0.684 250.000 ( 56 C | 57 N ) 1.273 1.329 -0.056 0.793 250.000 ( 64 CA | 64 C ) 1.575 1.525 0.050 0.628 250.000 ( 63 C | 64 N ) 1.279 1.329 -0.050 0.628 250.000 ( 85 C | 86 N ) 1.278 1.329 -0.051 0.649 250.000 ( 95 CA | 95 CB ) 1.601 1.540 0.061 0.937 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187311E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 C | 8 N | 8 HN ) 125.094 119.249 5.845 0.520 50.000 ( 20 CE | 20 NZ | 20 HZ2 ) 115.913 109.469 6.444 0.632 50.000 ( 40 N | 40 CA | 40 C ) 105.773 111.140 -5.366 2.193 250.000 ( 44 N | 44 CA | 44 C ) 105.606 111.140 -5.534 2.332 250.000 ( 54 N | 54 CA | 54 C ) 105.202 111.140 -5.937 2.685 250.000 ( 56 N | 56 CA | 56 C ) 105.331 111.140 -5.809 2.570 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.268 109.283 -6.015 0.551 50.000 ( 56 CD | 56 CE | 56 HE1 ) 115.018 108.724 6.294 0.603 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.270 120.002 -5.731 0.500 50.000 ( 63 N | 63 CA | 63 C ) 106.068 111.140 -5.071 1.959 250.000 ( 64 N | 64 CA | 64 CB ) 105.470 111.488 -6.017 2.757 250.000 ( 66 N | 66 CA | 66 C ) 107.417 112.500 -5.082 1.967 250.000 ( 68 HN | 68 N | 68 CA ) 124.800 119.237 5.563 0.471 50.000 ( 68 N | 68 CA | 68 HA ) 95.843 108.051 -12.208 2.270 50.000 ( 68 N | 68 CA | 68 CB ) 117.377 110.476 6.901 3.627 250.000 ( 68 HA | 68 CA | 68 C ) 100.843 108.991 -8.149 1.011 50.000 ( 68 CA | 68 CB | 68 CG ) 119.094 114.059 5.035 1.931 250.000 ( 68 CB | 68 CA | 68 C ) 116.862 110.109 6.753 3.473 250.000 ( 85 N | 85 CA | 85 C ) 105.734 111.140 -5.406 2.225 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.080 120.002 -5.922 0.534 50.000 ( 95 HB | 95 CB | 95 CG2 ) 103.022 108.128 -5.106 0.397 50.000 ( 100 N | 100 CA | 100 C ) 104.707 111.140 -6.432 3.151 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.178 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17787 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.451 180.000 5.549 0.938 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.371 180.000 5.629 0.965 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -173.729 180.000 -6.271 1.198 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.561 180.000 7.439 1.686 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.623 180.000 -5.377 0.881 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.725 180.000 -6.275 1.200 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.686 180.000 -6.314 1.214 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 173.372 180.000 6.628 1.338 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.403 180.000 5.597 0.954 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.877 180.000 8.123 2.010 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.339 180.000 8.661 2.285 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.584 180.000 -7.416 1.675 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 172.811 180.000 7.189 1.574 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.801 180.000 -6.199 1.170 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.220 180.000 -7.780 1.844 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.631 180.000 -7.369 1.654 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.338 180.000 11.662 4.143 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.525 180.000 -8.475 2.188 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.905 180.000 -9.095 2.520 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.384 180.000 -6.616 1.333 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.907 180.000 5.093 0.790 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -171.020 180.000 -8.980 2.456 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.335 180.000 5.665 0.978 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.735 180.000 -5.265 0.844 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 171.011 180.000 8.989 2.462 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.043 180.000 -6.957 1.474 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.631 180.000 7.369 1.654 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.903 180.000 6.097 1.132 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.385 180.000 -5.615 0.960 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 29 RMS deviation= 1.558 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.55752 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 29.0000 (real) X-PLOR> X-PLOR> if ($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 4650 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4650 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 179366 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3553.839 grad(E)=2.770 E(BOND)=60.406 E(ANGL)=231.244 | | E(DIHE)=447.044 E(IMPR)=81.789 E(VDW )=-486.069 E(ELEC)=-3914.658 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=20.347 | | 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 | ------------------------------------------------------------------------------- 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 4650 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_4.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= 4650 current= 0 HEAP: maximum use= 2421047 current use= 822672 X-PLOR: total CPU time= 868.6700 s X-PLOR: entry time at 09:06:06 28-Dec-04 X-PLOR: exit time at 09:20:35 28-Dec-04