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 10:24:10 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2998.88 COOR>REMARK E-NOE_restraints: 23.9527 COOR>REMARK E-CDIH_restraints: 3.69361 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.918904E-02 COOR>REMARK RMS-CDIH_restraints: 0.648861 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:59:08 created by user: COOR>ATOM 1 HA MET 1 2.321 -1.020 -1.496 1.00 0.00 COOR>ATOM 2 CB MET 1 1.212 0.599 -2.359 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:35:12 $ X-PLOR>!$RCSfile: waterrefine20.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.477000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.266000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.221000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.225000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.156000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.986000 X-PLOR>evaluate ($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= 1701(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 112(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= 2349(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 328(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= 1755(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 130(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= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(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= 1896(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 177(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= 2544(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 393(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= 2067(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 234(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= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(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= 2259(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 298(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= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(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= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(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= 3102(MAXA= 36000) NBOND= 2651(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 579(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3309(MAXA= 36000) NBOND= 2789(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 648(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 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) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2961(MAXA= 36000) NBOND= 2557(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 532(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= 3609(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 748(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= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3828(MAXA= 36000) NBOND= 3135(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 821(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= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3828(MAXA= 36000) NBOND= 3135(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 821(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= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(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= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(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= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(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= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(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= 3681(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 772(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= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(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= 3690(MAXA= 36000) NBOND= 3043(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 775(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= 4338(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 991(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 4128(MAXA= 36000) NBOND= 3335(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 921(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 4170(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 935(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 4170(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 935(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4218(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 951(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= 4866(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1167(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= 4218(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 951(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= 4866(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1167(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= 4218(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 951(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= 4866(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1167(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= 4251(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 962(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= 4899(MAXA= 36000) NBOND= 3849(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1178(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 4947(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 1194(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 4947(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 1194(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= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(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= 4950(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 4683(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 1106(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= 5331(MAXA= 36000) NBOND= 4137(MAXB= 36000) NTHETA= 4282(MAXT= 36000) NGRP= 1322(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4755 SELRPN: 1677 atoms have been selected out of 4755 SELRPN: 1677 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9234 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 462505 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8383.110 grad(E)=20.752 E(BOND)=420.913 E(ANGL)=318.252 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=933.429 E(ELEC)=-10787.150 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8470.109 grad(E)=19.883 E(BOND)=426.123 E(ANGL)=325.991 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=925.082 E(ELEC)=-10878.751 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8576.190 grad(E)=19.653 E(BOND)=499.476 E(ANGL)=432.672 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=902.298 E(ELEC)=-11142.081 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8718.160 grad(E)=19.071 E(BOND)=604.556 E(ANGL)=367.778 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=883.036 E(ELEC)=-11304.977 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8781.543 grad(E)=19.251 E(BOND)=806.582 E(ANGL)=326.561 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=861.347 E(ELEC)=-11507.479 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8985.999 grad(E)=19.046 E(BOND)=842.179 E(ANGL)=329.291 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=861.232 E(ELEC)=-11750.148 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9116.677 grad(E)=20.020 E(BOND)=1108.223 E(ANGL)=349.696 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=874.019 E(ELEC)=-12180.061 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9437.104 grad(E)=21.570 E(BOND)=980.760 E(ANGL)=398.313 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=910.540 E(ELEC)=-12458.162 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9437.648 grad(E)=21.359 E(BOND)=980.967 E(ANGL)=389.331 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=908.116 E(ELEC)=-12447.509 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9789.324 grad(E)=20.197 E(BOND)=945.908 E(ANGL)=382.261 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=938.818 E(ELEC)=-12787.756 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9789.700 grad(E)=20.101 E(BOND)=943.316 E(ANGL)=375.877 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=937.107 E(ELEC)=-12777.446 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9924.171 grad(E)=19.439 E(BOND)=731.694 E(ANGL)=361.835 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=924.334 E(ELEC)=-12673.479 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9929.503 grad(E)=19.108 E(BOND)=756.139 E(ANGL)=347.426 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=926.092 E(ELEC)=-12690.605 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9993.742 grad(E)=18.840 E(BOND)=679.963 E(ANGL)=329.566 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=923.368 E(ELEC)=-12658.085 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10007.266 grad(E)=19.039 E(BOND)=641.203 E(ANGL)=333.114 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=921.804 E(ELEC)=-12634.833 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10063.929 grad(E)=19.188 E(BOND)=585.657 E(ANGL)=402.311 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=909.684 E(ELEC)=-12693.028 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10065.324 grad(E)=19.039 E(BOND)=591.480 E(ANGL)=385.869 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=911.103 E(ELEC)=-12685.222 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10156.162 grad(E)=18.954 E(BOND)=554.514 E(ANGL)=381.241 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=905.763 E(ELEC)=-12729.126 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10233.241 grad(E)=19.525 E(BOND)=569.081 E(ANGL)=382.176 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=904.647 E(ELEC)=-12820.591 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462617 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10401.631 grad(E)=19.859 E(BOND)=705.462 E(ANGL)=359.808 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=887.782 E(ELEC)=-13086.129 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10401.642 grad(E)=19.874 E(BOND)=707.150 E(ANGL)=360.295 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=887.752 E(ELEC)=-13088.285 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10502.942 grad(E)=19.343 E(BOND)=943.881 E(ANGL)=352.864 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=863.088 E(ELEC)=-13394.221 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10523.051 grad(E)=18.884 E(BOND)=851.351 E(ANGL)=331.792 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=868.401 E(ELEC)=-13306.041 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10563.168 grad(E)=18.761 E(BOND)=800.448 E(ANGL)=332.056 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=865.440 E(ELEC)=-13292.558 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10586.266 grad(E)=18.916 E(BOND)=753.259 E(ANGL)=339.769 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=861.455 E(ELEC)=-13272.196 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10630.763 grad(E)=19.404 E(BOND)=667.612 E(ANGL)=370.962 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=873.756 E(ELEC)=-13274.539 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10635.710 grad(E)=19.060 E(BOND)=683.794 E(ANGL)=352.696 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=870.318 E(ELEC)=-13273.963 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10705.627 grad(E)=18.923 E(BOND)=648.190 E(ANGL)=356.376 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=891.294 E(ELEC)=-13332.934 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10720.936 grad(E)=19.112 E(BOND)=645.115 E(ANGL)=369.589 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=912.028 E(ELEC)=-13379.114 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10739.461 grad(E)=19.959 E(BOND)=640.580 E(ANGL)=380.296 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=928.120 E(ELEC)=-13419.902 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-10767.920 grad(E)=18.903 E(BOND)=637.463 E(ANGL)=344.337 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=920.290 E(ELEC)=-13401.456 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-10819.186 grad(E)=18.744 E(BOND)=657.856 E(ANGL)=338.827 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=928.644 E(ELEC)=-13475.959 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462883 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-10860.799 grad(E)=19.175 E(BOND)=764.605 E(ANGL)=357.373 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=956.711 E(ELEC)=-13670.934 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-10865.423 grad(E)=18.924 E(BOND)=732.525 E(ANGL)=346.723 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=949.347 E(ELEC)=-13625.463 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-10935.757 grad(E)=19.158 E(BOND)=851.308 E(ANGL)=353.535 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=998.945 E(ELEC)=-13870.990 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-10937.315 grad(E)=19.035 E(BOND)=829.012 E(ANGL)=348.601 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=990.768 E(ELEC)=-13837.142 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11001.260 grad(E)=19.216 E(BOND)=783.709 E(ANGL)=349.759 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=1044.223 E(ELEC)=-13910.397 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11003.762 grad(E)=19.023 E(BOND)=786.074 E(ANGL)=342.563 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=1034.671 E(ELEC)=-13898.516 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11075.435 grad(E)=18.779 E(BOND)=721.967 E(ANGL)=341.272 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=1072.195 E(ELEC)=-13942.315 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-11077.556 grad(E)=18.836 E(BOND)=715.495 E(ANGL)=345.758 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=1081.048 E(ELEC)=-13951.303 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- 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 4755 X-PLOR> vector do (refx=x) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 463032 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 =-11077.556 grad(E)=18.836 E(BOND)=715.495 E(ANGL)=345.758 | | E(DIHE)=686.540 E(IMPR)=17.260 E(VDW )=1081.048 E(ELEC)=-13951.303 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=23.953 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11097.131 grad(E)=18.484 E(BOND)=701.020 E(ANGL)=344.195 | | E(DIHE)=686.511 E(IMPR)=16.357 E(VDW )=1078.513 E(ELEC)=-13951.310 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=23.915 | | E(COUP)=0.000 E(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 =-11178.260 grad(E)=16.825 E(BOND)=638.359 E(ANGL)=337.221 | | E(DIHE)=686.376 E(IMPR)=16.394 E(VDW )=1067.422 E(ELEC)=-13951.340 | | E(HARM)=0.015 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=23.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11586.423 grad(E)=7.328 E(BOND)=364.913 E(ANGL)=286.408 | | E(DIHE)=684.935 E(IMPR)=18.022 E(VDW )=984.933 E(ELEC)=-13951.588 | | E(HARM)=1.287 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=22.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11707.270 grad(E)=5.018 E(BOND)=315.492 E(ANGL)=268.623 | | E(DIHE)=683.886 E(IMPR)=19.112 E(VDW )=943.667 E(ELEC)=-13962.154 | | E(HARM)=1.715 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=20.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11767.225 grad(E)=7.135 E(BOND)=334.478 E(ANGL)=254.523 | | E(DIHE)=682.476 E(IMPR)=21.134 E(VDW )=893.754 E(ELEC)=-13976.343 | | E(HARM)=2.984 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=18.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11930.110 grad(E)=6.318 E(BOND)=324.265 E(ANGL)=203.667 | | E(DIHE)=679.484 E(IMPR)=69.180 E(VDW )=798.788 E(ELEC)=-14027.221 | | E(HARM)=6.948 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=12.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-11935.067 grad(E)=9.215 E(BOND)=385.092 E(ANGL)=199.845 | | E(DIHE)=677.763 E(IMPR)=84.310 E(VDW )=751.644 E(ELEC)=-14057.748 | | E(HARM)=10.942 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12073.630 grad(E)=9.196 E(BOND)=371.184 E(ANGL)=235.487 | | E(DIHE)=671.162 E(IMPR)=109.490 E(VDW )=628.795 E(ELEC)=-14130.000 | | E(HARM)=30.159 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=4.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12108.340 grad(E)=6.234 E(BOND)=322.753 E(ANGL)=207.725 | | E(DIHE)=673.094 E(IMPR)=101.620 E(VDW )=661.224 E(ELEC)=-14108.097 | | E(HARM)=23.009 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=6.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-12204.348 grad(E)=4.746 E(BOND)=284.330 E(ANGL)=196.211 | | E(DIHE)=671.138 E(IMPR)=96.915 E(VDW )=636.867 E(ELEC)=-14126.137 | | E(HARM)=28.286 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12204.389 grad(E)=4.846 E(BOND)=285.204 E(ANGL)=196.175 | | E(DIHE)=671.098 E(IMPR)=96.834 E(VDW )=636.392 E(ELEC)=-14126.510 | | E(HARM)=28.413 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-12290.870 grad(E)=3.411 E(BOND)=269.710 E(ANGL)=189.183 | | E(DIHE)=669.795 E(IMPR)=94.681 E(VDW )=615.871 E(ELEC)=-14171.652 | | E(HARM)=35.118 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.575 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12315.670 grad(E)=4.935 E(BOND)=291.552 E(ANGL)=193.325 | | E(DIHE)=668.684 E(IMPR)=94.499 E(VDW )=599.789 E(ELEC)=-14212.037 | | E(HARM)=42.383 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12380.905 grad(E)=6.230 E(BOND)=365.571 E(ANGL)=192.348 | | E(DIHE)=666.720 E(IMPR)=87.668 E(VDW )=564.987 E(ELEC)=-14325.293 | | E(HARM)=60.492 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12395.082 grad(E)=4.186 E(BOND)=317.265 E(ANGL)=188.591 | | E(DIHE)=667.273 E(IMPR)=88.625 E(VDW )=574.381 E(ELEC)=-14291.986 | | E(HARM)=54.501 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12470.039 grad(E)=2.965 E(BOND)=317.854 E(ANGL)=173.144 | | E(DIHE)=666.254 E(IMPR)=87.260 E(VDW )=554.138 E(ELEC)=-14336.855 | | E(HARM)=62.598 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=4.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12478.149 grad(E)=3.855 E(BOND)=336.570 E(ANGL)=171.221 | | E(DIHE)=665.807 E(IMPR)=87.654 E(VDW )=545.510 E(ELEC)=-14357.279 | | E(HARM)=66.859 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-12532.086 grad(E)=4.543 E(BOND)=345.567 E(ANGL)=169.954 | | E(DIHE)=665.875 E(IMPR)=87.756 E(VDW )=528.445 E(ELEC)=-14414.506 | | E(HARM)=78.342 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12535.112 grad(E)=3.625 E(BOND)=334.260 E(ANGL)=167.566 | | E(DIHE)=665.846 E(IMPR)=87.513 E(VDW )=531.390 E(ELEC)=-14403.788 | | E(HARM)=75.951 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-12590.882 grad(E)=3.154 E(BOND)=300.596 E(ANGL)=167.941 | | E(DIHE)=665.223 E(IMPR)=86.041 E(VDW )=521.202 E(ELEC)=-14425.218 | | E(HARM)=86.501 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=4.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12591.358 grad(E)=3.457 E(BOND)=301.068 E(ANGL)=168.885 | | E(DIHE)=665.166 E(IMPR)=85.954 E(VDW )=520.294 E(ELEC)=-14427.375 | | E(HARM)=87.685 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12638.724 grad(E)=3.691 E(BOND)=266.452 E(ANGL)=166.639 | | E(DIHE)=664.239 E(IMPR)=86.695 E(VDW )=515.494 E(ELEC)=-14445.977 | | E(HARM)=99.930 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(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 =-12638.952 grad(E)=3.441 E(BOND)=266.089 E(ANGL)=166.322 | | E(DIHE)=664.299 E(IMPR)=86.615 E(VDW )=515.728 E(ELEC)=-14444.781 | | E(HARM)=99.062 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=5.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12690.779 grad(E)=3.408 E(BOND)=265.441 E(ANGL)=163.921 | | E(DIHE)=663.335 E(IMPR)=86.028 E(VDW )=510.258 E(ELEC)=-14501.455 | | E(HARM)=113.665 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=5.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12691.185 grad(E)=3.731 E(BOND)=268.635 E(ANGL)=164.681 | | E(DIHE)=663.245 E(IMPR)=86.024 E(VDW )=509.852 E(ELEC)=-14506.930 | | E(HARM)=115.208 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12752.349 grad(E)=3.012 E(BOND)=281.589 E(ANGL)=163.915 | | E(DIHE)=661.195 E(IMPR)=87.973 E(VDW )=499.589 E(ELEC)=-14590.900 | | E(HARM)=136.313 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12753.979 grad(E)=3.507 E(BOND)=290.925 E(ANGL)=166.089 | | E(DIHE)=660.811 E(IMPR)=88.446 E(VDW )=497.981 E(ELEC)=-14607.091 | | E(HARM)=140.771 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=6.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12791.404 grad(E)=4.168 E(BOND)=325.358 E(ANGL)=165.952 | | E(DIHE)=658.291 E(IMPR)=86.497 E(VDW )=494.256 E(ELEC)=-14692.494 | | E(HARM)=162.351 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=6.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12795.623 grad(E)=3.061 E(BOND)=306.863 E(ANGL)=163.763 | | E(DIHE)=658.887 E(IMPR)=86.844 E(VDW )=494.861 E(ELEC)=-14671.815 | | E(HARM)=156.800 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=6.648 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12832.179 grad(E)=2.470 E(BOND)=317.379 E(ANGL)=164.843 | | E(DIHE)=657.834 E(IMPR)=84.545 E(VDW )=499.301 E(ELEC)=-14731.628 | | E(HARM)=167.640 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=6.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12833.149 grad(E)=2.874 E(BOND)=324.238 E(ANGL)=165.858 | | E(DIHE)=657.637 E(IMPR)=84.178 E(VDW )=500.267 E(ELEC)=-14743.119 | | E(HARM)=169.864 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=6.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12871.254 grad(E)=2.766 E(BOND)=319.282 E(ANGL)=162.364 | | E(DIHE)=656.314 E(IMPR)=82.546 E(VDW )=508.415 E(ELEC)=-14788.677 | | E(HARM)=180.525 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12872.078 grad(E)=3.201 E(BOND)=322.717 E(ANGL)=162.763 | | E(DIHE)=656.093 E(IMPR)=82.347 E(VDW )=509.920 E(ELEC)=-14796.448 | | E(HARM)=182.492 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=6.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12910.054 grad(E)=3.092 E(BOND)=310.581 E(ANGL)=167.437 | | E(DIHE)=653.903 E(IMPR)=79.232 E(VDW )=515.312 E(ELEC)=-14841.434 | | E(HARM)=196.832 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12910.076 grad(E)=3.018 E(BOND)=310.182 E(ANGL)=167.159 | | E(DIHE)=653.953 E(IMPR)=79.296 E(VDW )=515.167 E(ELEC)=-14840.379 | | E(HARM)=196.470 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12947.810 grad(E)=2.586 E(BOND)=301.443 E(ANGL)=177.151 | | E(DIHE)=652.279 E(IMPR)=79.235 E(VDW )=514.811 E(ELEC)=-14891.997 | | E(HARM)=211.275 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=6.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-12948.329 grad(E)=2.909 E(BOND)=303.611 E(ANGL)=179.286 | | E(DIHE)=652.064 E(IMPR)=79.271 E(VDW )=514.870 E(ELEC)=-14898.816 | | E(HARM)=213.367 E(CDIH)=1.288 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12980.519 grad(E)=3.061 E(BOND)=297.812 E(ANGL)=193.391 | | E(DIHE)=650.274 E(IMPR)=77.530 E(VDW )=514.820 E(ELEC)=-14953.021 | | E(HARM)=230.590 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12980.825 grad(E)=2.773 E(BOND)=295.839 E(ANGL)=191.685 | | E(DIHE)=650.428 E(IMPR)=77.653 E(VDW )=514.758 E(ELEC)=-14948.219 | | E(HARM)=228.975 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13209.800 grad(E)=2.835 E(BOND)=295.839 E(ANGL)=191.685 | | E(DIHE)=650.428 E(IMPR)=77.653 E(VDW )=514.758 E(ELEC)=-14948.219 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13218.408 grad(E)=2.125 E(BOND)=290.788 E(ANGL)=189.625 | | E(DIHE)=650.317 E(IMPR)=77.851 E(VDW )=514.758 E(ELEC)=-14949.675 | | E(HARM)=0.006 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13227.760 grad(E)=2.069 E(BOND)=289.225 E(ANGL)=185.560 | | E(DIHE)=650.030 E(IMPR)=78.379 E(VDW )=514.791 E(ELEC)=-14953.453 | | E(HARM)=0.080 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=6.357 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13242.671 grad(E)=1.499 E(BOND)=287.702 E(ANGL)=179.846 | | E(DIHE)=649.957 E(IMPR)=78.715 E(VDW )=515.199 E(ELEC)=-14961.615 | | E(HARM)=0.191 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(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 =-13249.409 grad(E)=2.151 E(BOND)=295.054 E(ANGL)=174.947 | | E(DIHE)=649.872 E(IMPR)=79.232 E(VDW )=515.833 E(ELEC)=-14971.932 | | E(HARM)=0.475 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-13271.813 grad(E)=2.368 E(BOND)=308.988 E(ANGL)=170.462 | | E(DIHE)=649.995 E(IMPR)=81.110 E(VDW )=513.951 E(ELEC)=-15004.617 | | E(HARM)=1.448 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=5.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13271.834 grad(E)=2.443 E(BOND)=309.914 E(ANGL)=170.489 | | E(DIHE)=650.000 E(IMPR)=81.179 E(VDW )=513.901 E(ELEC)=-15005.660 | | E(HARM)=1.492 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13295.840 grad(E)=2.218 E(BOND)=320.665 E(ANGL)=174.254 | | E(DIHE)=649.422 E(IMPR)=83.194 E(VDW )=508.471 E(ELEC)=-15042.108 | | E(HARM)=3.364 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13295.966 grad(E)=2.380 E(BOND)=322.688 E(ANGL)=174.949 | | E(DIHE)=649.378 E(IMPR)=83.390 E(VDW )=508.087 E(ELEC)=-15044.936 | | E(HARM)=3.553 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=5.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13322.563 grad(E)=2.095 E(BOND)=318.351 E(ANGL)=181.477 | | E(DIHE)=648.516 E(IMPR)=86.747 E(VDW )=505.149 E(ELEC)=-15076.148 | | E(HARM)=6.514 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=5.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13323.320 grad(E)=2.469 E(BOND)=320.812 E(ANGL)=183.621 | | E(DIHE)=648.346 E(IMPR)=87.507 E(VDW )=504.672 E(ELEC)=-15082.383 | | E(HARM)=7.249 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=5.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13350.461 grad(E)=2.763 E(BOND)=307.063 E(ANGL)=194.237 | | E(DIHE)=647.681 E(IMPR)=90.284 E(VDW )=506.972 E(ELEC)=-15116.040 | | E(HARM)=12.566 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13350.463 grad(E)=2.745 E(BOND)=307.017 E(ANGL)=194.141 | | E(DIHE)=647.685 E(IMPR)=90.264 E(VDW )=506.953 E(ELEC)=-15115.822 | | E(HARM)=12.526 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=5.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13383.937 grad(E)=2.056 E(BOND)=285.013 E(ANGL)=205.089 | | E(DIHE)=646.407 E(IMPR)=92.640 E(VDW )=511.611 E(ELEC)=-15151.099 | | E(HARM)=19.864 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13385.799 grad(E)=2.552 E(BOND)=284.211 E(ANGL)=209.953 | | E(DIHE)=646.027 E(IMPR)=93.442 E(VDW )=513.235 E(ELEC)=-15161.706 | | E(HARM)=22.471 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=5.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13414.665 grad(E)=3.080 E(BOND)=292.021 E(ANGL)=217.486 | | E(DIHE)=644.378 E(IMPR)=94.691 E(VDW )=518.464 E(ELEC)=-15222.236 | | E(HARM)=33.692 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(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 =-13414.754 grad(E)=2.915 E(BOND)=290.408 E(ANGL)=216.797 | | E(DIHE)=644.463 E(IMPR)=94.614 E(VDW )=518.154 E(ELEC)=-15219.025 | | E(HARM)=33.028 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13449.315 grad(E)=2.387 E(BOND)=307.700 E(ANGL)=219.189 | | E(DIHE)=643.324 E(IMPR)=94.943 E(VDW )=523.966 E(ELEC)=-15290.920 | | E(HARM)=45.552 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13450.614 grad(E)=2.863 E(BOND)=316.711 E(ANGL)=221.099 | | E(DIHE)=643.066 E(IMPR)=95.078 E(VDW )=525.515 E(ELEC)=-15308.020 | | E(HARM)=48.888 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13486.888 grad(E)=2.957 E(BOND)=339.644 E(ANGL)=222.703 | | E(DIHE)=641.420 E(IMPR)=93.954 E(VDW )=535.038 E(ELEC)=-15393.401 | | E(HARM)=66.953 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13486.982 grad(E)=3.109 E(BOND)=342.289 E(ANGL)=223.061 | | E(DIHE)=641.335 E(IMPR)=93.913 E(VDW )=535.598 E(ELEC)=-15398.014 | | E(HARM)=68.024 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13527.011 grad(E)=2.836 E(BOND)=351.582 E(ANGL)=223.715 | | E(DIHE)=639.318 E(IMPR)=92.065 E(VDW )=548.882 E(ELEC)=-15479.187 | | E(HARM)=89.995 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13527.389 grad(E)=3.116 E(BOND)=355.574 E(ANGL)=224.347 | | E(DIHE)=639.107 E(IMPR)=91.926 E(VDW )=550.420 E(ELEC)=-15487.997 | | E(HARM)=92.595 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=5.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13569.535 grad(E)=2.875 E(BOND)=345.266 E(ANGL)=220.828 | | E(DIHE)=637.557 E(IMPR)=91.922 E(VDW )=570.039 E(ELEC)=-15562.175 | | E(HARM)=120.342 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=5.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13569.647 grad(E)=3.021 E(BOND)=346.279 E(ANGL)=221.011 | | E(DIHE)=637.475 E(IMPR)=91.968 E(VDW )=571.178 E(ELEC)=-15566.268 | | E(HARM)=121.997 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(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 =-13603.229 grad(E)=3.232 E(BOND)=328.105 E(ANGL)=221.206 | | E(DIHE)=635.249 E(IMPR)=92.255 E(VDW )=587.770 E(ELEC)=-15627.300 | | E(HARM)=152.285 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13603.905 grad(E)=2.819 E(BOND)=326.938 E(ANGL)=220.234 | | E(DIHE)=635.517 E(IMPR)=92.143 E(VDW )=585.604 E(ELEC)=-15619.712 | | E(HARM)=148.299 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13631.901 grad(E)=2.446 E(BOND)=313.599 E(ANGL)=223.651 | | E(DIHE)=633.967 E(IMPR)=92.809 E(VDW )=594.091 E(ELEC)=-15669.655 | | E(HARM)=172.476 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13631.954 grad(E)=2.346 E(BOND)=313.256 E(ANGL)=223.283 | | E(DIHE)=634.031 E(IMPR)=92.767 E(VDW )=593.713 E(ELEC)=-15667.558 | | E(HARM)=171.412 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13651.284 grad(E)=2.234 E(BOND)=315.485 E(ANGL)=222.424 | | E(DIHE)=633.102 E(IMPR)=91.402 E(VDW )=598.078 E(ELEC)=-15706.645 | | E(HARM)=187.382 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13651.315 grad(E)=2.315 E(BOND)=316.173 E(ANGL)=222.516 | | E(DIHE)=633.064 E(IMPR)=91.353 E(VDW )=598.271 E(ELEC)=-15708.287 | | E(HARM)=188.077 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=5.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13673.783 grad(E)=2.021 E(BOND)=317.791 E(ANGL)=220.220 | | E(DIHE)=631.761 E(IMPR)=89.752 E(VDW )=604.525 E(ELEC)=-15750.114 | | E(HARM)=204.317 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13674.869 grad(E)=2.420 E(BOND)=321.635 E(ANGL)=220.742 | | E(DIHE)=631.413 E(IMPR)=89.428 E(VDW )=606.347 E(ELEC)=-15761.609 | | E(HARM)=208.983 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13690.603 grad(E)=2.733 E(BOND)=331.924 E(ANGL)=220.929 | | E(DIHE)=629.550 E(IMPR)=87.918 E(VDW )=617.457 E(ELEC)=-15817.954 | | E(HARM)=230.916 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=6.359 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-13692.594 grad(E)=2.070 E(BOND)=324.875 E(ANGL)=219.890 | | E(DIHE)=630.009 E(IMPR)=88.162 E(VDW )=614.566 E(ELEC)=-15803.791 | | E(HARM)=225.223 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13707.424 grad(E)=2.043 E(BOND)=327.178 E(ANGL)=219.680 | | E(DIHE)=629.303 E(IMPR)=87.295 E(VDW )=617.792 E(ELEC)=-15831.313 | | E(HARM)=234.411 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=6.352 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13707.424 grad(E)=2.058 E(BOND)=327.282 E(ANGL)=219.694 | | E(DIHE)=629.298 E(IMPR)=87.290 E(VDW )=617.818 E(ELEC)=-15831.517 | | E(HARM)=234.481 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=6.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13725.627 grad(E)=1.668 E(BOND)=328.887 E(ANGL)=222.468 | | E(DIHE)=627.916 E(IMPR)=86.963 E(VDW )=618.332 E(ELEC)=-15862.588 | | E(HARM)=244.507 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=6.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13726.766 grad(E)=2.102 E(BOND)=332.835 E(ANGL)=224.230 | | E(DIHE)=627.479 E(IMPR)=86.929 E(VDW )=618.608 E(ELEC)=-15872.591 | | E(HARM)=247.876 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=6.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13747.272 grad(E)=2.106 E(BOND)=332.014 E(ANGL)=227.914 | | E(DIHE)=625.693 E(IMPR)=86.373 E(VDW )=616.173 E(ELEC)=-15902.491 | | E(HARM)=259.077 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=6.319 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.97033 11.36083 22.70404 velocity [A/ps] : 0.00588 -0.00873 -0.01283 ang. mom. [amu A/ps] : 109332.98414 -33956.80792 -11490.50100 kin. ener. [Kcal/mol] : 0.07824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.97033 11.36083 22.70404 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)=-12601.617 E(kin)=1404.732 temperature=99.109 | | Etotal =-14006.349 grad(E)=2.162 E(BOND)=332.014 E(ANGL)=227.914 | | E(DIHE)=625.693 E(IMPR)=86.373 E(VDW )=616.173 E(ELEC)=-15902.491 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=6.319 | | 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 465025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11303.789 E(kin)=1260.390 temperature=88.925 | | Etotal =-12564.179 grad(E)=16.424 E(BOND)=754.175 E(ANGL)=526.023 | | E(DIHE)=620.430 E(IMPR)=102.074 E(VDW )=550.645 E(ELEC)=-15597.688 | | E(HARM)=468.429 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11785.708 E(kin)=1208.815 temperature=85.286 | | Etotal =-12994.523 grad(E)=13.620 E(BOND)=600.151 E(ANGL)=446.665 | | E(DIHE)=623.866 E(IMPR)=96.768 E(VDW )=639.084 E(ELEC)=-15761.677 | | E(HARM)=350.100 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=411.179 E(kin)=146.487 temperature=10.335 | | Etotal =333.486 grad(E)=2.374 E(BOND)=76.581 E(ANGL)=69.551 | | E(DIHE)=2.061 E(IMPR)=4.819 E(VDW )=52.199 E(ELEC)=109.861 | | E(HARM)=159.442 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=1.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11495.367 E(kin)=1433.738 temperature=101.155 | | Etotal =-12929.105 grad(E)=15.794 E(BOND)=600.918 E(ANGL)=540.295 | | E(DIHE)=613.044 E(IMPR)=99.150 E(VDW )=712.981 E(ELEC)=-15933.561 | | E(HARM)=425.976 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=9.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11365.681 E(kin)=1455.501 temperature=102.691 | | Etotal =-12821.182 grad(E)=14.841 E(BOND)=636.272 E(ANGL)=497.102 | | E(DIHE)=616.991 E(IMPR)=103.571 E(VDW )=619.193 E(ELEC)=-15779.397 | | E(HARM)=471.334 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.163 E(kin)=98.743 temperature=6.967 | | Etotal =122.150 grad(E)=1.510 E(BOND)=70.239 E(ANGL)=51.252 | | E(DIHE)=2.626 E(IMPR)=2.339 E(VDW )=46.876 E(ELEC)=106.872 | | E(HARM)=22.219 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11575.694 E(kin)=1332.158 temperature=93.988 | | Etotal =-12907.852 grad(E)=14.230 E(BOND)=618.211 E(ANGL)=471.883 | | E(DIHE)=620.429 E(IMPR)=100.170 E(VDW )=629.139 E(ELEC)=-15770.537 | | E(HARM)=410.717 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 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)=361.703 E(kin)=175.550 temperature=12.386 | | Etotal =265.666 grad(E)=2.081 E(BOND)=75.665 E(ANGL)=66.091 | | E(DIHE)=4.170 E(IMPR)=5.091 E(VDW )=50.596 E(ELEC)=108.739 | | E(HARM)=128.966 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11496.466 E(kin)=1456.134 temperature=102.735 | | Etotal =-12952.600 grad(E)=13.979 E(BOND)=628.280 E(ANGL)=448.971 | | E(DIHE)=624.192 E(IMPR)=97.128 E(VDW )=588.448 E(ELEC)=-15792.162 | | E(HARM)=442.266 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=7.379 | | 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)=-11506.227 E(kin)=1418.116 temperature=100.053 | | Etotal =-12924.343 grad(E)=14.415 E(BOND)=624.874 E(ANGL)=478.634 | | E(DIHE)=618.448 E(IMPR)=96.151 E(VDW )=654.177 E(ELEC)=-15835.757 | | E(HARM)=428.155 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=7.432 | | 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)=11.418 E(kin)=78.791 temperature=5.559 | | Etotal =75.778 grad(E)=1.235 E(BOND)=55.710 E(ANGL)=34.549 | | E(DIHE)=2.988 E(IMPR)=2.290 E(VDW )=44.352 E(ELEC)=55.174 | | E(HARM)=6.431 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=0.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11552.539 E(kin)=1360.811 temperature=96.010 | | Etotal =-12913.349 grad(E)=14.292 E(BOND)=620.432 E(ANGL)=474.134 | | E(DIHE)=619.769 E(IMPR)=98.830 E(VDW )=637.485 E(ELEC)=-15792.277 | | E(HARM)=416.530 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=8.500 | | 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 150 steps ----------------------- | E(kin)+E(total)=297.212 E(kin)=155.745 temperature=10.988 | | Etotal =221.420 grad(E)=1.845 E(BOND)=69.722 E(ANGL)=57.620 | | E(DIHE)=3.929 E(IMPR)=4.756 E(VDW )=50.017 E(ELEC)=99.210 | | E(HARM)=105.686 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=1.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11504.178 E(kin)=1382.574 temperature=97.545 | | Etotal =-12886.752 grad(E)=14.781 E(BOND)=660.128 E(ANGL)=471.699 | | E(DIHE)=630.886 E(IMPR)=101.372 E(VDW )=653.966 E(ELEC)=-15829.792 | | E(HARM)=412.295 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11502.389 E(kin)=1418.292 temperature=100.065 | | Etotal =-12920.681 grad(E)=14.446 E(BOND)=613.040 E(ANGL)=464.298 | | E(DIHE)=628.716 E(IMPR)=100.157 E(VDW )=606.382 E(ELEC)=-15778.249 | | E(HARM)=432.494 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.533 E(kin)=55.331 temperature=3.904 | | Etotal =52.764 grad(E)=0.648 E(BOND)=45.666 E(ANGL)=20.990 | | E(DIHE)=2.632 E(IMPR)=1.208 E(VDW )=32.148 E(ELEC)=26.937 | | E(HARM)=7.134 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=0.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11540.001 E(kin)=1375.181 temperature=97.024 | | Etotal =-12915.182 grad(E)=14.330 E(BOND)=618.584 E(ANGL)=471.675 | | E(DIHE)=622.006 E(IMPR)=99.162 E(VDW )=629.709 E(ELEC)=-15788.770 | | E(HARM)=420.521 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.384 E(kin)=139.919 temperature=9.872 | | Etotal =193.588 grad(E)=1.632 E(BOND)=64.634 E(ANGL)=51.169 | | E(DIHE)=5.322 E(IMPR)=4.202 E(VDW )=48.125 E(ELEC)=87.180 | | E(HARM)=91.857 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=1.760 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.97076 11.35715 22.70189 velocity [A/ps] : -0.01288 -0.00543 0.01170 ang. mom. [amu A/ps] : -80973.56145 -11360.32497-101683.56774 kin. ener. [Kcal/mol] : 0.09440 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.97076 11.35715 22.70189 velocity [A/ps] : 0.03676 0.00443 0.01055 ang. mom. [amu A/ps] :-106169.23377 -57547.73867-190648.02930 kin. ener. [Kcal/mol] : 0.42124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.97076 11.35715 22.70189 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)=-10477.182 E(kin)=2821.866 temperature=199.093 | | Etotal =-13299.047 grad(E)=14.514 E(BOND)=660.128 E(ANGL)=471.699 | | E(DIHE)=630.886 E(IMPR)=101.372 E(VDW )=653.966 E(ELEC)=-15829.792 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=9.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8599.933 E(kin)=2642.554 temperature=186.441 | | Etotal =-11242.487 grad(E)=23.985 E(BOND)=1287.240 E(ANGL)=838.831 | | E(DIHE)=620.570 E(IMPR)=123.166 E(VDW )=609.373 E(ELEC)=-15599.715 | | E(HARM)=860.213 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=11.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9313.601 E(kin)=2527.843 temperature=178.348 | | Etotal =-11841.444 grad(E)=21.583 E(BOND)=1039.679 E(ANGL)=742.412 | | E(DIHE)=626.702 E(IMPR)=113.191 E(VDW )=666.514 E(ELEC)=-15702.990 | | E(HARM)=655.649 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=12.426 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=605.387 E(kin)=182.572 temperature=12.881 | | Etotal =493.978 grad(E)=1.815 E(BOND)=108.224 E(ANGL)=86.068 | | E(DIHE)=5.075 E(IMPR)=7.718 E(VDW )=37.732 E(ELEC)=95.004 | | E(HARM)=281.894 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8695.800 E(kin)=2848.486 temperature=200.971 | | Etotal =-11544.286 grad(E)=23.742 E(BOND)=1091.836 E(ANGL)=861.613 | | E(DIHE)=618.659 E(IMPR)=126.737 E(VDW )=761.098 E(ELEC)=-15766.068 | | E(HARM)=739.141 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=13.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8621.688 E(kin)=2857.096 temperature=201.578 | | Etotal =-11478.784 grad(E)=23.051 E(BOND)=1135.210 E(ANGL)=822.257 | | E(DIHE)=619.504 E(IMPR)=125.171 E(VDW )=664.170 E(ELEC)=-15657.361 | | E(HARM)=794.955 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=11.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.388 E(kin)=92.712 temperature=6.541 | | Etotal =100.195 grad(E)=0.998 E(BOND)=68.440 E(ANGL)=48.649 | | E(DIHE)=1.129 E(IMPR)=2.861 E(VDW )=48.461 E(ELEC)=81.118 | | E(HARM)=25.986 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=2.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8967.644 E(kin)=2692.469 temperature=189.963 | | Etotal =-11660.114 grad(E)=22.317 E(BOND)=1087.444 E(ANGL)=782.334 | | E(DIHE)=623.103 E(IMPR)=119.181 E(VDW )=665.342 E(ELEC)=-15680.175 | | E(HARM)=725.302 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=12.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=551.062 E(kin)=219.239 temperature=15.468 | | Etotal =399.884 grad(E)=1.638 E(BOND)=102.370 E(ANGL)=80.505 | | E(DIHE)=5.145 E(IMPR)=8.352 E(VDW )=43.445 E(ELEC)=91.233 | | E(HARM)=211.947 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=2.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8648.584 E(kin)=2808.216 temperature=198.129 | | Etotal =-11456.800 grad(E)=22.897 E(BOND)=1096.541 E(ANGL)=783.385 | | E(DIHE)=635.373 E(IMPR)=118.214 E(VDW )=655.455 E(ELEC)=-15546.352 | | E(HARM)=788.494 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8690.386 E(kin)=2825.252 temperature=199.331 | | Etotal =-11515.638 grad(E)=22.843 E(BOND)=1116.436 E(ANGL)=790.905 | | E(DIHE)=626.806 E(IMPR)=120.843 E(VDW )=675.608 E(ELEC)=-15610.858 | | E(HARM)=745.882 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=12.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.017 E(kin)=73.633 temperature=5.195 | | Etotal =74.809 grad(E)=0.751 E(BOND)=60.016 E(ANGL)=37.422 | | E(DIHE)=6.660 E(IMPR)=3.369 E(VDW )=39.404 E(ELEC)=50.880 | | E(HARM)=23.101 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=1.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8875.225 E(kin)=2736.730 temperature=193.086 | | Etotal =-11611.955 grad(E)=22.492 E(BOND)=1097.108 E(ANGL)=785.191 | | E(DIHE)=624.338 E(IMPR)=119.735 E(VDW )=668.764 E(ELEC)=-15657.070 | | E(HARM)=732.162 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=12.274 | | E(COUP)=0.000 E(CARB)=0.000 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)=468.654 E(kin)=194.343 temperature=13.712 | | Etotal =336.316 grad(E)=1.428 E(BOND)=91.509 E(ANGL)=69.310 | | E(DIHE)=5.956 E(IMPR)=7.135 E(VDW )=42.418 E(ELEC)=86.485 | | E(HARM)=173.838 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8701.054 E(kin)=2926.601 temperature=206.482 | | Etotal =-11627.655 grad(E)=21.976 E(BOND)=1094.506 E(ANGL)=750.364 | | E(DIHE)=633.160 E(IMPR)=110.435 E(VDW )=682.321 E(ELEC)=-15653.754 | | E(HARM)=739.464 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=12.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8657.791 E(kin)=2846.216 temperature=200.810 | | Etotal =-11504.007 grad(E)=22.911 E(BOND)=1118.857 E(ANGL)=794.593 | | E(DIHE)=633.763 E(IMPR)=117.471 E(VDW )=664.078 E(ELEC)=-15612.642 | | E(HARM)=762.061 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=12.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.256 E(kin)=57.765 temperature=4.076 | | Etotal =61.268 grad(E)=0.532 E(BOND)=57.922 E(ANGL)=27.699 | | E(DIHE)=1.320 E(IMPR)=3.266 E(VDW )=28.356 E(ELEC)=37.978 | | E(HARM)=19.778 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=2.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8820.866 E(kin)=2764.102 temperature=195.017 | | Etotal =-11584.968 grad(E)=22.597 E(BOND)=1102.545 E(ANGL)=787.542 | | E(DIHE)=626.694 E(IMPR)=119.169 E(VDW )=667.592 E(ELEC)=-15645.963 | | E(HARM)=739.637 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=12.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=416.767 E(kin)=177.225 temperature=12.504 | | Etotal =296.572 grad(E)=1.278 E(BOND)=84.899 E(ANGL)=61.735 | | E(DIHE)=6.610 E(IMPR)=6.466 E(VDW )=39.428 E(ELEC)=79.627 | | E(HARM)=151.427 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.198 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.97115 11.35821 22.70254 velocity [A/ps] : 0.02313 0.04524 0.00347 ang. mom. [amu A/ps] : 60861.11093 56205.49469-208556.68168 kin. ener. [Kcal/mol] : 0.73697 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.97115 11.35821 22.70254 velocity [A/ps] : -0.00013 0.00581 -0.02181 ang. mom. [amu A/ps] :-216811.26329 23277.33678 112912.54731 kin. ener. [Kcal/mol] : 0.14473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.97115 11.35821 22.70254 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)=-7996.251 E(kin)=4370.869 temperature=308.380 | | Etotal =-12367.119 grad(E)=21.581 E(BOND)=1094.506 E(ANGL)=750.364 | | E(DIHE)=633.160 E(IMPR)=110.435 E(VDW )=682.321 E(ELEC)=-15653.754 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=12.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5682.904 E(kin)=4088.842 temperature=288.482 | | Etotal =-9771.746 grad(E)=29.817 E(BOND)=1769.240 E(ANGL)=1173.688 | | E(DIHE)=627.764 E(IMPR)=130.218 E(VDW )=622.327 E(ELEC)=-15308.615 | | E(HARM)=1192.617 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=16.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6638.840 E(kin)=3871.447 temperature=273.144 | | Etotal =-10510.287 grad(E)=27.587 E(BOND)=1502.052 E(ANGL)=1068.796 | | E(DIHE)=633.158 E(IMPR)=123.485 E(VDW )=681.344 E(ELEC)=-15473.976 | | E(HARM)=934.709 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=13.971 | | 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)=773.106 E(kin)=211.997 temperature=14.957 | | Etotal =673.622 grad(E)=1.727 E(BOND)=125.152 E(ANGL)=108.879 | | E(DIHE)=2.164 E(IMPR)=7.483 E(VDW )=49.176 E(ELEC)=143.640 | | E(HARM)=393.027 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=2.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5767.748 E(kin)=4182.132 temperature=295.064 | | Etotal =-9949.880 grad(E)=30.251 E(BOND)=1608.730 E(ANGL)=1267.563 | | E(DIHE)=627.131 E(IMPR)=133.601 E(VDW )=728.309 E(ELEC)=-15406.587 | | E(HARM)=1064.651 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=15.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5717.323 E(kin)=4270.015 temperature=301.265 | | Etotal =-9987.339 grad(E)=29.192 E(BOND)=1630.204 E(ANGL)=1160.108 | | E(DIHE)=626.735 E(IMPR)=128.276 E(VDW )=687.292 E(ELEC)=-15330.676 | | E(HARM)=1090.562 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=13.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.210 E(kin)=91.259 temperature=6.439 | | Etotal =93.431 grad(E)=0.843 E(BOND)=74.945 E(ANGL)=59.389 | | E(DIHE)=2.867 E(IMPR)=2.785 E(VDW )=28.680 E(ELEC)=58.372 | | E(HARM)=24.215 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6178.082 E(kin)=4070.731 temperature=287.204 | | Etotal =-10248.813 grad(E)=28.389 E(BOND)=1566.128 E(ANGL)=1114.452 | | E(DIHE)=629.946 E(IMPR)=125.881 E(VDW )=684.318 E(ELEC)=-15402.326 | | E(HARM)=1012.636 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=13.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=715.329 E(kin)=257.584 temperature=18.173 | | Etotal =547.372 grad(E)=1.578 E(BOND)=121.432 E(ANGL)=98.870 | | E(DIHE)=4.094 E(IMPR)=6.133 E(VDW )=40.364 E(ELEC)=130.972 | | E(HARM)=289.138 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5780.619 E(kin)=4226.808 temperature=298.216 | | Etotal =-10007.427 grad(E)=29.193 E(BOND)=1579.125 E(ANGL)=1184.390 | | E(DIHE)=642.988 E(IMPR)=132.166 E(VDW )=649.090 E(ELEC)=-15292.844 | | E(HARM)=1078.062 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5796.940 E(kin)=4253.993 temperature=300.134 | | Etotal =-10050.933 grad(E)=29.031 E(BOND)=1611.043 E(ANGL)=1154.648 | | E(DIHE)=633.519 E(IMPR)=128.570 E(VDW )=684.574 E(ELEC)=-15358.824 | | E(HARM)=1072.057 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=16.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.489 E(kin)=79.439 temperature=5.605 | | Etotal =78.938 grad(E)=0.742 E(BOND)=68.491 E(ANGL)=47.593 | | E(DIHE)=4.058 E(IMPR)=3.648 E(VDW )=22.501 E(ELEC)=37.434 | | E(HARM)=25.449 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=3.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6051.034 E(kin)=4131.819 temperature=291.514 | | Etotal =-10182.853 grad(E)=28.603 E(BOND)=1581.100 E(ANGL)=1127.851 | | E(DIHE)=631.137 E(IMPR)=126.777 E(VDW )=684.403 E(ELEC)=-15387.825 | | E(HARM)=1032.443 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=14.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=611.179 E(kin)=231.948 temperature=16.365 | | Etotal =458.828 grad(E)=1.391 E(BOND)=108.823 E(ANGL)=87.355 | | E(DIHE)=4.416 E(IMPR)=5.579 E(VDW )=35.425 E(ELEC)=111.011 | | E(HARM)=238.190 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5837.653 E(kin)=4349.988 temperature=306.907 | | Etotal =-10187.641 grad(E)=28.191 E(BOND)=1563.609 E(ANGL)=1123.406 | | E(DIHE)=653.061 E(IMPR)=128.554 E(VDW )=702.372 E(ELEC)=-15398.130 | | E(HARM)=1017.285 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5799.287 E(kin)=4264.366 temperature=300.866 | | Etotal =-10063.653 grad(E)=29.051 E(BOND)=1612.957 E(ANGL)=1147.893 | | E(DIHE)=647.888 E(IMPR)=131.128 E(VDW )=675.131 E(ELEC)=-15340.328 | | E(HARM)=1039.344 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=15.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.621 E(kin)=59.752 temperature=4.216 | | Etotal =63.495 grad(E)=0.577 E(BOND)=53.922 E(ANGL)=34.463 | | E(DIHE)=2.989 E(IMPR)=4.650 E(VDW )=16.819 E(ELEC)=36.433 | | E(HARM)=13.264 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=4.054 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5988.098 E(kin)=4164.955 temperature=293.852 | | Etotal =-10153.053 grad(E)=28.715 E(BOND)=1589.064 E(ANGL)=1132.861 | | E(DIHE)=635.325 E(IMPR)=127.865 E(VDW )=682.085 E(ELEC)=-15375.951 | | E(HARM)=1034.168 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=14.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=540.503 E(kin)=211.037 temperature=14.889 | | Etotal =401.951 grad(E)=1.254 E(BOND)=98.990 E(ANGL)=78.073 | | E(DIHE)=8.335 E(IMPR)=5.683 E(VDW )=32.063 E(ELEC)=99.987 | | E(HARM)=206.407 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=3.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96923 11.35651 22.70305 velocity [A/ps] : 0.00505 0.00386 -0.05457 ang. mom. [amu A/ps] : 17447.90917 -42055.92357 6097.22914 kin. ener. [Kcal/mol] : 0.85747 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96923 11.35651 22.70305 velocity [A/ps] : 0.01697 0.02266 0.00728 ang. mom. [amu A/ps] : -8604.69807-113174.31953 -52750.47721 kin. ener. [Kcal/mol] : 0.24274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96923 11.35651 22.70305 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)=-5563.822 E(kin)=5641.104 temperature=398.000 | | Etotal =-11204.926 grad(E)=27.714 E(BOND)=1563.609 E(ANGL)=1123.406 | | E(DIHE)=653.061 E(IMPR)=128.554 E(VDW )=702.372 E(ELEC)=-15398.130 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2793.610 E(kin)=5483.535 temperature=386.883 | | Etotal =-8277.145 grad(E)=34.309 E(BOND)=2174.819 E(ANGL)=1562.902 | | E(DIHE)=647.111 E(IMPR)=165.921 E(VDW )=535.510 E(ELEC)=-14974.425 | | E(HARM)=1580.213 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=20.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3992.190 E(kin)=5213.558 temperature=367.835 | | Etotal =-9205.748 grad(E)=32.147 E(BOND)=1923.467 E(ANGL)=1395.095 | | E(DIHE)=649.467 E(IMPR)=150.237 E(VDW )=673.224 E(ELEC)=-15213.198 | | E(HARM)=1192.192 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=16.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=925.439 E(kin)=213.259 temperature=15.046 | | Etotal =829.211 grad(E)=1.585 E(BOND)=144.313 E(ANGL)=111.719 | | E(DIHE)=2.677 E(IMPR)=12.269 E(VDW )=85.404 E(ELEC)=163.028 | | E(HARM)=521.697 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=1.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2859.592 E(kin)=5625.138 temperature=396.873 | | Etotal =-8484.730 grad(E)=34.912 E(BOND)=2085.046 E(ANGL)=1592.284 | | E(DIHE)=641.171 E(IMPR)=146.565 E(VDW )=741.113 E(ELEC)=-15108.437 | | E(HARM)=1395.685 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=14.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.695 E(kin)=5685.332 temperature=401.120 | | Etotal =-8455.027 grad(E)=34.027 E(BOND)=2092.542 E(ANGL)=1530.293 | | E(DIHE)=645.174 E(IMPR)=160.089 E(VDW )=626.944 E(ELEC)=-14974.856 | | E(HARM)=1438.031 E(CDIH)=7.851 E(NCS )=0.000 E(NOE )=18.906 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.837 E(kin)=75.809 temperature=5.349 | | Etotal =95.094 grad(E)=0.578 E(BOND)=54.990 E(ANGL)=62.370 | | E(DIHE)=3.227 E(IMPR)=7.634 E(VDW )=51.054 E(ELEC)=74.371 | | E(HARM)=50.100 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3380.943 E(kin)=5449.445 temperature=384.477 | | Etotal =-8830.388 grad(E)=33.087 E(BOND)=2008.004 E(ANGL)=1462.694 | | E(DIHE)=647.321 E(IMPR)=155.163 E(VDW )=650.084 E(ELEC)=-15094.027 | | E(HARM)=1315.112 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=17.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=896.150 E(kin)=285.054 temperature=20.112 | | Etotal =699.437 grad(E)=1.519 E(BOND)=138.100 E(ANGL)=112.939 | | E(DIHE)=3.660 E(IMPR)=11.343 E(VDW )=74.065 E(ELEC)=173.943 | | E(HARM)=390.446 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2925.957 E(kin)=5636.190 temperature=397.653 | | Etotal =-8562.147 grad(E)=33.553 E(BOND)=2040.005 E(ANGL)=1489.966 | | E(DIHE)=648.574 E(IMPR)=162.170 E(VDW )=674.020 E(ELEC)=-14971.245 | | E(HARM)=1372.029 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=13.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2909.761 E(kin)=5678.533 temperature=400.640 | | Etotal =-8588.294 grad(E)=33.719 E(BOND)=2072.523 E(ANGL)=1486.831 | | E(DIHE)=645.024 E(IMPR)=147.107 E(VDW )=707.298 E(ELEC)=-15043.638 | | E(HARM)=1370.369 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=16.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.987 E(kin)=72.782 temperature=5.135 | | Etotal =73.972 grad(E)=0.689 E(BOND)=42.836 E(ANGL)=51.630 | | E(DIHE)=1.868 E(IMPR)=8.736 E(VDW )=48.620 E(ELEC)=43.536 | | E(HARM)=14.276 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3223.882 E(kin)=5525.807 temperature=389.865 | | Etotal =-8749.690 grad(E)=33.298 E(BOND)=2029.511 E(ANGL)=1470.739 | | E(DIHE)=646.555 E(IMPR)=152.478 E(VDW )=669.155 E(ELEC)=-15077.231 | | E(HARM)=1333.531 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=17.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=764.809 E(kin)=259.998 temperature=18.344 | | Etotal =583.943 grad(E)=1.336 E(BOND)=119.378 E(ANGL)=97.578 | | E(DIHE)=3.356 E(IMPR)=11.209 E(VDW )=71.920 E(ELEC)=146.174 | | E(HARM)=319.967 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2944.283 E(kin)=5848.073 temperature=412.602 | | Etotal =-8792.356 grad(E)=32.503 E(BOND)=2030.105 E(ANGL)=1395.772 | | E(DIHE)=657.537 E(IMPR)=144.052 E(VDW )=678.095 E(ELEC)=-15026.426 | | E(HARM)=1297.063 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=21.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2897.018 E(kin)=5677.592 temperature=400.574 | | Etotal =-8574.611 grad(E)=33.732 E(BOND)=2065.676 E(ANGL)=1507.734 | | E(DIHE)=648.713 E(IMPR)=152.721 E(VDW )=642.604 E(ELEC)=-15000.827 | | E(HARM)=1380.492 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=18.487 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.397 E(kin)=59.730 temperature=4.214 | | Etotal =65.786 grad(E)=0.516 E(BOND)=52.033 E(ANGL)=49.147 | | E(DIHE)=3.153 E(IMPR)=8.006 E(VDW )=27.974 E(ELEC)=36.768 | | E(HARM)=27.999 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3142.166 E(kin)=5563.754 temperature=392.542 | | Etotal =-8705.920 grad(E)=33.406 E(BOND)=2038.552 E(ANGL)=1479.988 | | E(DIHE)=647.095 E(IMPR)=152.538 E(VDW )=662.517 E(ELEC)=-15058.130 | | E(HARM)=1345.271 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=17.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=677.354 E(kin)=236.455 temperature=16.683 | | Etotal =512.417 grad(E)=1.200 E(BOND)=107.752 E(ANGL)=89.452 | | E(DIHE)=3.436 E(IMPR)=10.501 E(VDW )=64.863 E(ELEC)=132.127 | | E(HARM)=278.197 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.457 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96825 11.35574 22.70006 velocity [A/ps] : 0.05840 -0.02883 0.08350 ang. mom. [amu A/ps] :-189994.21817 13769.83313 -53369.31841 kin. ener. [Kcal/mol] : 3.18623 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96825 11.35574 22.70006 velocity [A/ps] : 0.00900 0.00172 -0.01319 ang. mom. [amu A/ps] : -1597.97039 95873.65751 126408.50965 kin. ener. [Kcal/mol] : 0.07330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96825 11.35574 22.70006 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)=-3002.109 E(kin)=7087.310 temperature=500.035 | | Etotal =-10089.419 grad(E)=32.004 E(BOND)=2030.105 E(ANGL)=1395.772 | | E(DIHE)=657.537 E(IMPR)=144.052 E(VDW )=678.095 E(ELEC)=-15026.426 | | E(HARM)=0.000 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=21.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=138.880 E(kin)=6982.947 temperature=492.671 | | Etotal =-6844.068 grad(E)=38.691 E(BOND)=2582.389 E(ANGL)=1908.543 | | E(DIHE)=653.349 E(IMPR)=189.247 E(VDW )=525.965 E(ELEC)=-14621.187 | | E(HARM)=1891.445 E(CDIH)=10.911 E(NCS )=0.000 E(NOE )=15.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1274.500 E(kin)=6571.503 temperature=463.643 | | Etotal =-7846.003 grad(E)=36.626 E(BOND)=2381.129 E(ANGL)=1729.240 | | E(DIHE)=651.813 E(IMPR)=155.619 E(VDW )=641.303 E(ELEC)=-14871.053 | | E(HARM)=1438.989 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=18.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1054.997 E(kin)=231.786 temperature=16.353 | | Etotal =971.835 grad(E)=1.657 E(BOND)=170.149 E(ANGL)=133.451 | | E(DIHE)=4.166 E(IMPR)=17.867 E(VDW )=76.118 E(ELEC)=142.092 | | E(HARM)=650.278 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=105.366 E(kin)=7144.504 temperature=504.070 | | Etotal =-7039.137 grad(E)=39.219 E(BOND)=2641.081 E(ANGL)=1857.259 | | E(DIHE)=645.717 E(IMPR)=156.331 E(VDW )=688.980 E(ELEC)=-14709.554 | | E(HARM)=1646.719 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=26.843 | | 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)=159.952 E(kin)=7098.568 temperature=500.829 | | Etotal =-6938.616 grad(E)=38.615 E(BOND)=2597.407 E(ANGL)=1873.928 | | E(DIHE)=651.447 E(IMPR)=175.501 E(VDW )=601.023 E(ELEC)=-14599.894 | | E(HARM)=1730.034 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=22.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.016 E(kin)=64.612 temperature=4.559 | | Etotal =71.861 grad(E)=0.511 E(BOND)=43.815 E(ANGL)=68.875 | | E(DIHE)=2.095 E(IMPR)=9.974 E(VDW )=43.167 E(ELEC)=44.094 | | E(HARM)=47.080 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=2.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-557.274 E(kin)=6835.036 temperature=482.236 | | Etotal =-7392.310 grad(E)=37.620 E(BOND)=2489.268 E(ANGL)=1801.584 | | E(DIHE)=651.630 E(IMPR)=165.560 E(VDW )=621.163 E(ELEC)=-14735.474 | | E(HARM)=1584.511 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=20.353 | | 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 100 steps ----------------------- | E(kin)+E(total)=1034.941 E(kin)=313.686 temperature=22.132 | | Etotal =825.016 grad(E)=1.579 E(BOND)=164.710 E(ANGL)=128.492 | | E(DIHE)=3.302 E(IMPR)=17.555 E(VDW )=65.072 E(ELEC)=171.607 | | E(HARM)=483.442 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=3.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12.675 E(kin)=7097.135 temperature=500.728 | | Etotal =-7109.810 grad(E)=38.183 E(BOND)=2549.842 E(ANGL)=1849.818 | | E(DIHE)=644.546 E(IMPR)=165.819 E(VDW )=626.811 E(ELEC)=-14620.119 | | E(HARM)=1640.795 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=22.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23.528 E(kin)=7103.105 temperature=501.149 | | Etotal =-7126.633 grad(E)=38.338 E(BOND)=2562.528 E(ANGL)=1841.115 | | E(DIHE)=648.325 E(IMPR)=155.852 E(VDW )=695.929 E(ELEC)=-14708.415 | | E(HARM)=1647.608 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=21.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.053 E(kin)=74.492 temperature=5.256 | | Etotal =66.031 grad(E)=0.547 E(BOND)=46.667 E(ANGL)=57.578 | | E(DIHE)=2.247 E(IMPR)=5.404 E(VDW )=42.221 E(ELEC)=46.515 | | E(HARM)=19.035 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-379.358 E(kin)=6924.392 temperature=488.540 | | Etotal =-7303.751 grad(E)=37.860 E(BOND)=2513.688 E(ANGL)=1814.761 | | E(DIHE)=650.529 E(IMPR)=162.324 E(VDW )=646.085 E(ELEC)=-14726.454 | | E(HARM)=1605.544 E(CDIH)=8.921 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=881.922 E(kin)=288.822 temperature=20.377 | | Etotal =686.226 grad(E)=1.370 E(BOND)=141.438 E(ANGL)=111.620 | | E(DIHE)=3.373 E(IMPR)=15.367 E(VDW )=68.259 E(ELEC)=143.236 | | E(HARM)=396.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=3.456 | | 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 467082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19.466 E(kin)=7232.059 temperature=510.247 | | Etotal =-7251.526 grad(E)=37.720 E(BOND)=2488.503 E(ANGL)=1798.314 | | E(DIHE)=642.461 E(IMPR)=153.486 E(VDW )=663.271 E(ELEC)=-14620.508 | | E(HARM)=1586.686 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=28.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21.098 E(kin)=7091.099 temperature=500.302 | | Etotal =-7112.197 grad(E)=38.347 E(BOND)=2575.031 E(ANGL)=1843.932 | | E(DIHE)=646.611 E(IMPR)=161.259 E(VDW )=611.727 E(ELEC)=-14611.231 | | E(HARM)=1629.274 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=22.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.311 E(kin)=64.203 temperature=4.530 | | Etotal =64.660 grad(E)=0.527 E(BOND)=46.065 E(ANGL)=47.061 | | E(DIHE)=2.810 E(IMPR)=3.464 E(VDW )=30.169 E(ELEC)=20.842 | | E(HARM)=17.168 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-289.793 E(kin)=6966.069 temperature=491.481 | | Etotal =-7255.862 grad(E)=37.982 E(BOND)=2529.024 E(ANGL)=1822.054 | | E(DIHE)=649.549 E(IMPR)=162.058 E(VDW )=637.495 E(ELEC)=-14697.648 | | E(HARM)=1611.476 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=21.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=779.383 E(kin)=262.307 temperature=18.507 | | Etotal =600.920 grad(E)=1.233 E(BOND)=127.435 E(ANGL)=100.287 | | E(DIHE)=3.659 E(IMPR)=13.428 E(VDW )=62.796 E(ELEC)=134.110 | | E(HARM)=343.207 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.519 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.02308 -0.03362 -0.07868 ang. mom. [amu A/ps] : -6207.76403 123465.22231 -17701.25068 kin. ener. [Kcal/mol] : 2.23118 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.05895 0.00377 -0.02377 ang. mom. [amu A/ps] : 250915.38180 -74697.37338 211055.23496 kin. ener. [Kcal/mol] : 1.15201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 467205 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)=-542.376 E(kin)=7010.913 temperature=494.645 | | Etotal =-7553.290 grad(E)=37.192 E(BOND)=2488.503 E(ANGL)=1798.314 | | E(DIHE)=1927.382 E(IMPR)=153.486 E(VDW )=663.271 E(ELEC)=-14620.508 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=28.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-283.687 E(kin)=7140.072 temperature=503.757 | | Etotal =-7423.759 grad(E)=36.978 E(BOND)=2375.244 E(ANGL)=2030.247 | | E(DIHE)=1649.440 E(IMPR)=189.076 E(VDW )=501.617 E(ELEC)=-14209.626 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=24.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-347.620 E(kin)=7056.348 temperature=497.850 | | Etotal =-7403.968 grad(E)=37.136 E(BOND)=2433.546 E(ANGL)=1943.155 | | E(DIHE)=1776.425 E(IMPR)=173.329 E(VDW )=684.791 E(ELEC)=-14453.597 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=24.948 | | 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)=107.033 E(kin)=72.309 temperature=5.102 | | Etotal =108.529 grad(E)=0.396 E(BOND)=55.980 E(ANGL)=67.690 | | E(DIHE)=79.144 E(IMPR)=10.513 E(VDW )=75.003 E(ELEC)=130.394 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-374.257 E(kin)=7023.262 temperature=495.516 | | Etotal =-7397.519 grad(E)=37.300 E(BOND)=2379.959 E(ANGL)=2155.907 | | E(DIHE)=1588.855 E(IMPR)=174.531 E(VDW )=350.199 E(ELEC)=-14097.324 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=36.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-347.347 E(kin)=7097.688 temperature=500.767 | | Etotal =-7445.035 grad(E)=37.014 E(BOND)=2391.101 E(ANGL)=2013.953 | | E(DIHE)=1616.393 E(IMPR)=176.686 E(VDW )=376.275 E(ELEC)=-14064.184 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=29.422 | | 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)=48.885 E(kin)=57.894 temperature=4.085 | | Etotal =70.607 grad(E)=0.372 E(BOND)=51.050 E(ANGL)=47.598 | | E(DIHE)=22.499 E(IMPR)=6.153 E(VDW )=43.886 E(ELEC)=53.216 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-347.483 E(kin)=7077.018 temperature=499.308 | | Etotal =-7424.501 grad(E)=37.075 E(BOND)=2412.323 E(ANGL)=1978.554 | | E(DIHE)=1696.409 E(IMPR)=175.008 E(VDW )=530.533 E(ELEC)=-14258.890 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=27.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.204 E(kin)=68.684 temperature=4.846 | | Etotal =93.827 grad(E)=0.389 E(BOND)=57.623 E(ANGL)=68.387 | | E(DIHE)=98.932 E(IMPR)=8.776 E(VDW )=166.046 E(ELEC)=218.696 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-687.447 E(kin)=7135.969 temperature=503.468 | | Etotal =-7823.416 grad(E)=37.362 E(BOND)=2340.297 E(ANGL)=2145.622 | | E(DIHE)=1535.537 E(IMPR)=212.924 E(VDW )=397.731 E(ELEC)=-14505.563 | | E(HARM)=0.000 E(CDIH)=23.400 E(NCS )=0.000 E(NOE )=26.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-517.254 E(kin)=7130.103 temperature=503.054 | | Etotal =-7647.357 grad(E)=36.772 E(BOND)=2366.586 E(ANGL)=2090.128 | | E(DIHE)=1561.746 E(IMPR)=196.827 E(VDW )=370.763 E(ELEC)=-14283.555 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=30.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.363 E(kin)=66.330 temperature=4.680 | | Etotal =138.819 grad(E)=0.539 E(BOND)=59.629 E(ANGL)=52.048 | | E(DIHE)=15.723 E(IMPR)=9.766 E(VDW )=13.612 E(ELEC)=111.240 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=5.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-404.074 E(kin)=7094.713 temperature=500.557 | | Etotal =-7498.787 grad(E)=36.974 E(BOND)=2397.078 E(ANGL)=2015.745 | | E(DIHE)=1651.521 E(IMPR)=182.281 E(VDW )=477.276 E(ELEC)=-14267.112 | | E(HARM)=0.000 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=28.445 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.015 E(kin)=72.372 temperature=5.106 | | Etotal =152.739 grad(E)=0.467 E(BOND)=62.158 E(ANGL)=82.385 | | E(DIHE)=103.137 E(IMPR)=13.745 E(VDW )=155.290 E(ELEC)=190.119 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-851.498 E(kin)=7053.063 temperature=497.618 | | Etotal =-7904.561 grad(E)=36.674 E(BOND)=2398.279 E(ANGL)=2018.871 | | E(DIHE)=1546.001 E(IMPR)=226.211 E(VDW )=432.898 E(ELEC)=-14583.986 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=40.879 | | 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)=-797.443 E(kin)=7104.364 temperature=501.238 | | Etotal =-7901.807 grad(E)=36.419 E(BOND)=2333.674 E(ANGL)=2035.529 | | E(DIHE)=1546.415 E(IMPR)=224.361 E(VDW )=431.605 E(ELEC)=-14519.607 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=30.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.260 E(kin)=68.996 temperature=4.868 | | Etotal =69.878 grad(E)=0.485 E(BOND)=52.508 E(ANGL)=45.677 | | E(DIHE)=5.136 E(IMPR)=11.277 E(VDW )=19.987 E(ELEC)=49.406 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=4.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-502.416 E(kin)=7097.126 temperature=500.727 | | Etotal =-7599.542 grad(E)=36.835 E(BOND)=2381.227 E(ANGL)=2020.691 | | E(DIHE)=1625.245 E(IMPR)=192.801 E(VDW )=465.858 E(ELEC)=-14330.236 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=28.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.827 E(kin)=71.665 temperature=5.056 | | Etotal =221.748 grad(E)=0.529 E(BOND)=65.885 E(ANGL)=75.402 | | E(DIHE)=100.279 E(IMPR)=22.483 E(VDW )=136.299 E(ELEC)=199.181 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1039.317 E(kin)=7185.718 temperature=506.978 | | Etotal =-8225.036 grad(E)=35.612 E(BOND)=2272.872 E(ANGL)=1993.012 | | E(DIHE)=1513.336 E(IMPR)=221.186 E(VDW )=452.585 E(ELEC)=-14737.168 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=40.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-982.185 E(kin)=7110.416 temperature=501.665 | | Etotal =-8092.601 grad(E)=36.194 E(BOND)=2310.965 E(ANGL)=2045.913 | | E(DIHE)=1513.338 E(IMPR)=226.792 E(VDW )=451.726 E(ELEC)=-14689.182 | | E(HARM)=0.000 E(CDIH)=17.306 E(NCS )=0.000 E(NOE )=30.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.308 E(kin)=59.968 temperature=4.231 | | Etotal =80.227 grad(E)=0.319 E(BOND)=47.451 E(ANGL)=42.756 | | E(DIHE)=11.807 E(IMPR)=4.320 E(VDW )=23.683 E(ELEC)=68.828 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=6.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-598.370 E(kin)=7099.784 temperature=500.915 | | Etotal =-7698.153 grad(E)=36.707 E(BOND)=2367.174 E(ANGL)=2025.736 | | E(DIHE)=1602.863 E(IMPR)=199.599 E(VDW )=463.032 E(ELEC)=-14402.025 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=265.286 E(kin)=69.686 temperature=4.917 | | Etotal =281.997 grad(E)=0.557 E(BOND)=68.650 E(ANGL)=70.822 | | E(DIHE)=100.381 E(IMPR)=24.352 E(VDW )=122.499 E(ELEC)=230.869 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1113.605 E(kin)=7037.575 temperature=496.526 | | Etotal =-8151.180 grad(E)=35.986 E(BOND)=2372.392 E(ANGL)=1942.501 | | E(DIHE)=1524.701 E(IMPR)=245.718 E(VDW )=441.689 E(ELEC)=-14718.352 | | E(HARM)=0.000 E(CDIH)=19.354 E(NCS )=0.000 E(NOE )=20.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1071.645 E(kin)=7093.647 temperature=500.482 | | Etotal =-8165.293 grad(E)=36.116 E(BOND)=2295.403 E(ANGL)=2041.733 | | E(DIHE)=1530.391 E(IMPR)=217.799 E(VDW )=431.235 E(ELEC)=-14722.933 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=25.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.725 E(kin)=52.987 temperature=3.738 | | Etotal =54.696 grad(E)=0.362 E(BOND)=53.708 E(ANGL)=41.072 | | E(DIHE)=10.309 E(IMPR)=8.366 E(VDW )=21.529 E(ELEC)=42.591 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=9.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-677.249 E(kin)=7098.761 temperature=500.842 | | Etotal =-7776.010 grad(E)=36.608 E(BOND)=2355.212 E(ANGL)=2028.402 | | E(DIHE)=1590.785 E(IMPR)=202.632 E(VDW )=457.732 E(ELEC)=-14455.510 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=28.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=299.663 E(kin)=67.231 temperature=4.743 | | Etotal =311.569 grad(E)=0.573 E(BOND)=71.579 E(ANGL)=67.056 | | E(DIHE)=95.625 E(IMPR)=23.491 E(VDW )=112.795 E(ELEC)=242.946 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1247.294 E(kin)=7095.948 temperature=500.644 | | Etotal =-8343.242 grad(E)=35.518 E(BOND)=2298.270 E(ANGL)=1992.687 | | E(DIHE)=1475.540 E(IMPR)=210.997 E(VDW )=494.390 E(ELEC)=-14863.327 | | E(HARM)=0.000 E(CDIH)=21.964 E(NCS )=0.000 E(NOE )=26.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1156.042 E(kin)=7103.771 temperature=501.196 | | Etotal =-8259.813 grad(E)=35.916 E(BOND)=2282.840 E(ANGL)=2048.741 | | E(DIHE)=1508.982 E(IMPR)=234.667 E(VDW )=444.159 E(ELEC)=-14819.411 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=24.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.890 E(kin)=60.013 temperature=4.234 | | Etotal =81.148 grad(E)=0.385 E(BOND)=51.216 E(ANGL)=38.488 | | E(DIHE)=17.958 E(IMPR)=12.862 E(VDW )=28.386 E(ELEC)=49.657 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=4.139 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-745.648 E(kin)=7099.477 temperature=500.893 | | Etotal =-7845.125 grad(E)=36.509 E(BOND)=2344.873 E(ANGL)=2031.307 | | E(DIHE)=1579.099 E(IMPR)=207.209 E(VDW )=455.793 E(ELEC)=-14507.495 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=324.715 E(kin)=66.271 temperature=4.676 | | Etotal =335.871 grad(E)=0.601 E(BOND)=73.537 E(ANGL)=64.159 | | E(DIHE)=93.291 E(IMPR)=24.946 E(VDW )=105.085 E(ELEC)=259.149 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1311.126 E(kin)=7142.008 temperature=503.894 | | Etotal =-8453.134 grad(E)=35.317 E(BOND)=2338.912 E(ANGL)=2000.626 | | E(DIHE)=1499.462 E(IMPR)=221.895 E(VDW )=472.536 E(ELEC)=-15041.871 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=43.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1247.637 E(kin)=7095.899 temperature=500.641 | | Etotal =-8343.536 grad(E)=35.800 E(BOND)=2273.038 E(ANGL)=2075.742 | | E(DIHE)=1487.326 E(IMPR)=214.008 E(VDW )=461.787 E(ELEC)=-14903.384 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=33.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.254 E(kin)=49.520 temperature=3.494 | | Etotal =63.481 grad(E)=0.335 E(BOND)=46.434 E(ANGL)=35.314 | | E(DIHE)=5.146 E(IMPR)=9.214 E(VDW )=27.955 E(ELEC)=50.340 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-808.397 E(kin)=7099.029 temperature=500.861 | | Etotal =-7907.426 grad(E)=36.421 E(BOND)=2335.894 E(ANGL)=2036.862 | | E(DIHE)=1567.627 E(IMPR)=208.059 E(VDW )=456.543 E(ELEC)=-14556.982 | | E(HARM)=0.000 E(CDIH)=15.790 E(NCS )=0.000 E(NOE )=28.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=346.377 E(kin)=64.427 temperature=4.546 | | Etotal =355.503 grad(E)=0.621 E(BOND)=74.603 E(ANGL)=63.037 | | E(DIHE)=92.411 E(IMPR)=23.668 E(VDW )=98.813 E(ELEC)=276.084 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1484.251 E(kin)=7175.293 temperature=506.242 | | Etotal =-8659.543 grad(E)=35.389 E(BOND)=2270.787 E(ANGL)=2055.100 | | E(DIHE)=1507.333 E(IMPR)=220.199 E(VDW )=358.669 E(ELEC)=-15107.541 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=22.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.527 E(kin)=7109.328 temperature=501.588 | | Etotal =-8480.855 grad(E)=35.706 E(BOND)=2258.567 E(ANGL)=2048.540 | | E(DIHE)=1499.201 E(IMPR)=223.583 E(VDW )=400.886 E(ELEC)=-14957.494 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=30.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.966 E(kin)=55.549 temperature=3.919 | | Etotal =80.397 grad(E)=0.327 E(BOND)=50.311 E(ANGL)=40.437 | | E(DIHE)=8.706 E(IMPR)=6.131 E(VDW )=35.164 E(ELEC)=66.249 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-870.967 E(kin)=7100.174 temperature=500.942 | | Etotal =-7971.141 grad(E)=36.341 E(BOND)=2327.302 E(ANGL)=2038.159 | | E(DIHE)=1560.024 E(IMPR)=209.784 E(VDW )=450.359 E(ELEC)=-14601.483 | | E(HARM)=0.000 E(CDIH)=15.794 E(NCS )=0.000 E(NOE )=28.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=371.811 E(kin)=63.584 temperature=4.486 | | Etotal =381.489 grad(E)=0.636 E(BOND)=76.283 E(ANGL)=61.052 | | E(DIHE)=89.788 E(IMPR)=22.933 E(VDW )=95.512 E(ELEC)=289.972 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1492.410 E(kin)=7073.494 temperature=499.060 | | Etotal =-8565.904 grad(E)=35.685 E(BOND)=2289.487 E(ANGL)=2072.196 | | E(DIHE)=1510.077 E(IMPR)=216.004 E(VDW )=424.818 E(ELEC)=-15109.498 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=18.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1498.431 E(kin)=7086.974 temperature=500.011 | | Etotal =-8585.405 grad(E)=35.500 E(BOND)=2243.083 E(ANGL)=2051.045 | | E(DIHE)=1500.780 E(IMPR)=219.436 E(VDW )=428.857 E(ELEC)=-15063.495 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=21.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.928 E(kin)=64.215 temperature=4.531 | | Etotal =70.197 grad(E)=0.354 E(BOND)=49.180 E(ANGL)=41.891 | | E(DIHE)=10.033 E(IMPR)=4.565 E(VDW )=55.812 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=3.135 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-933.713 E(kin)=7098.854 temperature=500.849 | | Etotal =-8032.567 grad(E)=36.257 E(BOND)=2318.880 E(ANGL)=2039.448 | | E(DIHE)=1554.100 E(IMPR)=210.749 E(VDW )=448.208 E(ELEC)=-14647.684 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=28.169 | | E(COUP)=0.000 E(CARB)=0.000 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)=399.997 E(kin)=63.770 temperature=4.499 | | Etotal =406.734 grad(E)=0.664 E(BOND)=78.214 E(ANGL)=59.540 | | E(DIHE)=87.072 E(IMPR)=21.995 E(VDW )=92.538 E(ELEC)=308.546 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=6.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1540.697 E(kin)=7121.921 temperature=502.476 | | Etotal =-8662.618 grad(E)=35.655 E(BOND)=2248.789 E(ANGL)=2010.980 | | E(DIHE)=1504.556 E(IMPR)=207.116 E(VDW )=487.770 E(ELEC)=-15166.922 | | E(HARM)=0.000 E(CDIH)=18.185 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)=-1511.569 E(kin)=7093.909 temperature=500.500 | | Etotal =-8605.479 grad(E)=35.514 E(BOND)=2232.755 E(ANGL)=2035.302 | | E(DIHE)=1508.698 E(IMPR)=220.017 E(VDW )=437.871 E(ELEC)=-15082.429 | | E(HARM)=0.000 E(CDIH)=18.351 E(NCS )=0.000 E(NOE )=23.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.468 E(kin)=38.770 temperature=2.735 | | Etotal =45.261 grad(E)=0.205 E(BOND)=39.974 E(ANGL)=22.772 | | E(DIHE)=4.617 E(IMPR)=6.871 E(VDW )=28.888 E(ELEC)=57.702 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=5.893 | | E(COUP)=0.000 E(CARB)=0.000 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)=-986.246 E(kin)=7098.404 temperature=500.817 | | Etotal =-8084.650 grad(E)=36.190 E(BOND)=2311.051 E(ANGL)=2039.071 | | E(DIHE)=1549.972 E(IMPR)=211.591 E(VDW )=447.269 E(ELEC)=-14687.206 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=27.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=416.062 E(kin)=61.933 temperature=4.370 | | Etotal =421.551 grad(E)=0.671 E(BOND)=79.496 E(ANGL)=57.195 | | E(DIHE)=84.051 E(IMPR)=21.241 E(VDW )=88.710 E(ELEC)=320.107 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=6.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1516.618 E(kin)=7135.089 temperature=503.406 | | Etotal =-8651.707 grad(E)=35.001 E(BOND)=2166.681 E(ANGL)=2058.886 | | E(DIHE)=1477.054 E(IMPR)=225.216 E(VDW )=364.901 E(ELEC)=-14983.750 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1539.708 E(kin)=7082.791 temperature=499.716 | | Etotal =-8622.500 grad(E)=35.497 E(BOND)=2236.149 E(ANGL)=2035.476 | | E(DIHE)=1488.804 E(IMPR)=216.020 E(VDW )=428.583 E(ELEC)=-15074.211 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.407 E(kin)=32.530 temperature=2.295 | | Etotal =41.501 grad(E)=0.241 E(BOND)=40.707 E(ANGL)=25.590 | | E(DIHE)=9.474 E(IMPR)=11.142 E(VDW )=37.374 E(ELEC)=55.653 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=4.702 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1032.368 E(kin)=7097.103 temperature=500.726 | | Etotal =-8129.471 grad(E)=36.132 E(BOND)=2304.809 E(ANGL)=2038.771 | | E(DIHE)=1544.875 E(IMPR)=211.960 E(VDW )=445.711 E(ELEC)=-14719.457 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=27.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=426.778 E(kin)=60.190 temperature=4.247 | | Etotal =430.277 grad(E)=0.674 E(BOND)=79.747 E(ANGL)=55.265 | | E(DIHE)=82.275 E(IMPR)=20.626 E(VDW )=85.772 E(ELEC)=325.006 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1607.824 E(kin)=7102.070 temperature=501.076 | | Etotal =-8709.894 grad(E)=35.175 E(BOND)=2185.835 E(ANGL)=2006.983 | | E(DIHE)=1490.606 E(IMPR)=216.041 E(VDW )=151.914 E(ELEC)=-14802.201 | | E(HARM)=0.000 E(CDIH)=20.636 E(NCS )=0.000 E(NOE )=20.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.775 E(kin)=7098.136 temperature=500.798 | | Etotal =-8707.910 grad(E)=35.359 E(BOND)=2226.009 E(ANGL)=2042.765 | | E(DIHE)=1482.744 E(IMPR)=233.331 E(VDW )=279.344 E(ELEC)=-15006.782 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=19.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.517 E(kin)=57.426 temperature=4.052 | | Etotal =75.360 grad(E)=0.223 E(BOND)=44.430 E(ANGL)=39.517 | | E(DIHE)=9.147 E(IMPR)=11.249 E(VDW )=53.745 E(ELEC)=82.653 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=5.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1076.783 E(kin)=7097.183 temperature=500.731 | | Etotal =-8173.966 grad(E)=36.073 E(BOND)=2298.747 E(ANGL)=2039.079 | | E(DIHE)=1540.096 E(IMPR)=213.604 E(VDW )=432.914 E(ELEC)=-14741.559 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=27.308 | | 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 650 steps ----------------------- | E(kin)+E(total)=438.329 E(kin)=59.982 temperature=4.232 | | Etotal =441.692 grad(E)=0.682 E(BOND)=80.394 E(ANGL)=54.227 | | E(DIHE)=80.803 E(IMPR)=20.854 E(VDW )=94.754 E(ELEC)=322.321 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=6.875 | | 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 543371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1808.122 E(kin)=7079.936 temperature=499.514 | | Etotal =-8888.058 grad(E)=35.027 E(BOND)=2119.127 E(ANGL)=2098.490 | | E(DIHE)=1482.139 E(IMPR)=238.284 E(VDW )=315.730 E(ELEC)=-15181.740 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=23.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.138 E(kin)=7110.715 temperature=501.686 | | Etotal =-8820.853 grad(E)=35.202 E(BOND)=2211.115 E(ANGL)=2040.698 | | E(DIHE)=1491.274 E(IMPR)=223.926 E(VDW )=253.144 E(ELEC)=-15082.406 | | E(HARM)=0.000 E(CDIH)=18.364 E(NCS )=0.000 E(NOE )=23.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.253 E(kin)=53.867 temperature=3.800 | | Etotal =95.399 grad(E)=0.358 E(BOND)=40.424 E(ANGL)=35.417 | | E(DIHE)=5.772 E(IMPR)=8.354 E(VDW )=63.680 E(ELEC)=149.577 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1122.023 E(kin)=7098.149 temperature=500.799 | | Etotal =-8220.172 grad(E)=36.010 E(BOND)=2292.488 E(ANGL)=2039.194 | | E(DIHE)=1536.608 E(IMPR)=214.342 E(VDW )=420.073 E(ELEC)=-14765.905 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=27.003 | | 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 700 steps ----------------------- | E(kin)+E(total)=453.332 E(kin)=59.668 temperature=4.210 | | Etotal =457.779 grad(E)=0.701 E(BOND)=81.410 E(ANGL)=53.107 | | E(DIHE)=78.887 E(IMPR)=20.393 E(VDW )=103.780 E(ELEC)=325.229 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1732.059 E(kin)=7021.218 temperature=495.372 | | Etotal =-8753.277 grad(E)=35.681 E(BOND)=2217.351 E(ANGL)=1986.912 | | E(DIHE)=1464.669 E(IMPR)=219.041 E(VDW )=466.821 E(ELEC)=-15161.800 | | E(HARM)=0.000 E(CDIH)=24.048 E(NCS )=0.000 E(NOE )=29.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.240 E(kin)=7077.916 temperature=499.372 | | Etotal =-8846.156 grad(E)=35.161 E(BOND)=2213.928 E(ANGL)=2035.130 | | E(DIHE)=1470.991 E(IMPR)=216.629 E(VDW )=392.004 E(ELEC)=-15212.629 | | E(HARM)=0.000 E(CDIH)=17.416 E(NCS )=0.000 E(NOE )=20.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.186 E(kin)=45.064 temperature=3.179 | | Etotal =46.924 grad(E)=0.309 E(BOND)=48.905 E(ANGL)=43.222 | | E(DIHE)=3.844 E(IMPR)=9.108 E(VDW )=44.208 E(ELEC)=34.164 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1165.104 E(kin)=7096.800 temperature=500.704 | | Etotal =-8261.905 grad(E)=35.954 E(BOND)=2287.251 E(ANGL)=2038.923 | | E(DIHE)=1532.234 E(IMPR)=214.494 E(VDW )=418.202 E(ELEC)=-14795.687 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=26.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=466.702 E(kin)=59.024 temperature=4.164 | | Etotal =469.169 grad(E)=0.714 E(BOND)=82.032 E(ANGL)=52.515 | | E(DIHE)=77.956 E(IMPR)=19.849 E(VDW )=101.151 E(ELEC)=333.493 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1694.950 E(kin)=7091.195 temperature=500.309 | | Etotal =-8786.145 grad(E)=35.243 E(BOND)=2180.082 E(ANGL)=2029.789 | | E(DIHE)=1495.690 E(IMPR)=225.696 E(VDW )=402.421 E(ELEC)=-15177.000 | | E(HARM)=0.000 E(CDIH)=25.240 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.586 E(kin)=7082.656 temperature=499.706 | | Etotal =-8815.242 grad(E)=35.299 E(BOND)=2227.889 E(ANGL)=2006.116 | | E(DIHE)=1468.789 E(IMPR)=222.000 E(VDW )=388.027 E(ELEC)=-15173.632 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=29.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.685 E(kin)=51.579 temperature=3.639 | | Etotal =56.897 grad(E)=0.389 E(BOND)=49.579 E(ANGL)=34.454 | | E(DIHE)=11.456 E(IMPR)=6.835 E(VDW )=33.135 E(ELEC)=35.810 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=3.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1200.572 E(kin)=7095.916 temperature=500.642 | | Etotal =-8296.488 grad(E)=35.913 E(BOND)=2283.540 E(ANGL)=2036.873 | | E(DIHE)=1528.269 E(IMPR)=214.963 E(VDW )=416.316 E(ELEC)=-14819.308 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=26.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=472.330 E(kin)=58.686 temperature=4.141 | | Etotal =473.820 grad(E)=0.716 E(BOND)=81.662 E(ANGL)=52.180 | | E(DIHE)=77.081 E(IMPR)=19.380 E(VDW )=98.560 E(ELEC)=335.732 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=6.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1743.273 E(kin)=7075.786 temperature=499.222 | | Etotal =-8819.059 grad(E)=35.095 E(BOND)=2248.340 E(ANGL)=2039.303 | | E(DIHE)=1470.480 E(IMPR)=209.324 E(VDW )=411.391 E(ELEC)=-15239.677 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1719.787 E(kin)=7093.274 temperature=500.455 | | Etotal =-8813.061 grad(E)=35.298 E(BOND)=2223.037 E(ANGL)=2035.046 | | E(DIHE)=1493.673 E(IMPR)=220.712 E(VDW )=397.409 E(ELEC)=-15224.400 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=20.948 | | 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)=25.862 E(kin)=46.802 temperature=3.302 | | Etotal =53.141 grad(E)=0.379 E(BOND)=52.185 E(ANGL)=38.789 | | E(DIHE)=10.511 E(IMPR)=6.648 E(VDW )=19.549 E(ELEC)=40.495 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=7.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1231.114 E(kin)=7095.761 temperature=500.631 | | Etotal =-8326.875 grad(E)=35.877 E(BOND)=2279.981 E(ANGL)=2036.765 | | E(DIHE)=1526.234 E(IMPR)=215.301 E(VDW )=415.204 E(ELEC)=-14843.137 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=26.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=474.275 E(kin)=58.058 temperature=4.096 | | Etotal =475.645 grad(E)=0.716 E(BOND)=81.482 E(ANGL)=51.491 | | E(DIHE)=75.264 E(IMPR)=18.919 E(VDW )=95.838 E(ELEC)=339.510 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1774.407 E(kin)=7045.438 temperature=497.080 | | Etotal =-8819.845 grad(E)=34.946 E(BOND)=2245.938 E(ANGL)=2034.168 | | E(DIHE)=1483.604 E(IMPR)=230.152 E(VDW )=329.638 E(ELEC)=-15180.483 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=26.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.568 E(kin)=7088.466 temperature=500.116 | | Etotal =-8898.034 grad(E)=35.159 E(BOND)=2211.221 E(ANGL)=2016.081 | | E(DIHE)=1480.733 E(IMPR)=223.348 E(VDW )=370.745 E(ELEC)=-15241.584 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=26.130 | | 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)=36.223 E(kin)=53.331 temperature=3.763 | | Etotal =62.284 grad(E)=0.408 E(BOND)=44.908 E(ANGL)=31.501 | | E(DIHE)=13.239 E(IMPR)=11.296 E(VDW )=27.079 E(ELEC)=50.647 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=2.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1263.250 E(kin)=7095.356 temperature=500.602 | | Etotal =-8358.606 grad(E)=35.837 E(BOND)=2276.161 E(ANGL)=2035.616 | | E(DIHE)=1523.706 E(IMPR)=215.748 E(VDW )=412.734 E(ELEC)=-14865.273 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=26.393 | | 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 900 steps ----------------------- | E(kin)+E(total)=479.656 E(kin)=57.829 temperature=4.080 | | Etotal =480.627 grad(E)=0.721 E(BOND)=81.428 E(ANGL)=50.809 | | E(DIHE)=73.948 E(IMPR)=18.669 E(VDW )=93.910 E(ELEC)=342.543 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=6.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1744.225 E(kin)=7048.624 temperature=497.305 | | Etotal =-8792.849 grad(E)=34.941 E(BOND)=2212.087 E(ANGL)=2036.652 | | E(DIHE)=1499.078 E(IMPR)=229.713 E(VDW )=301.312 E(ELEC)=-15105.134 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=23.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.883 E(kin)=7083.761 temperature=499.784 | | Etotal =-8867.644 grad(E)=35.108 E(BOND)=2207.566 E(ANGL)=2028.495 | | E(DIHE)=1485.715 E(IMPR)=235.125 E(VDW )=297.347 E(ELEC)=-15160.494 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=23.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.148 E(kin)=39.952 temperature=2.819 | | Etotal =46.682 grad(E)=0.244 E(BOND)=32.038 E(ANGL)=30.710 | | E(DIHE)=7.669 E(IMPR)=6.638 E(VDW )=20.321 E(ELEC)=42.099 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1290.652 E(kin)=7094.745 temperature=500.559 | | Etotal =-8385.397 grad(E)=35.798 E(BOND)=2272.551 E(ANGL)=2035.241 | | E(DIHE)=1521.706 E(IMPR)=216.768 E(VDW )=406.661 E(ELEC)=-14880.811 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=26.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=481.149 E(kin)=57.087 temperature=4.028 | | Etotal =481.538 grad(E)=0.723 E(BOND)=81.057 E(ANGL)=49.979 | | E(DIHE)=72.495 E(IMPR)=18.741 E(VDW )=95.082 E(ELEC)=339.999 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1919.762 E(kin)=7063.021 temperature=498.321 | | Etotal =-8982.783 grad(E)=34.593 E(BOND)=2151.207 E(ANGL)=2035.405 | | E(DIHE)=1459.537 E(IMPR)=223.535 E(VDW )=232.779 E(ELEC)=-15122.567 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=23.691 | | 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)=-1766.654 E(kin)=7108.799 temperature=501.551 | | Etotal =-8875.453 grad(E)=35.103 E(BOND)=2201.138 E(ANGL)=1982.974 | | E(DIHE)=1487.829 E(IMPR)=221.812 E(VDW )=238.029 E(ELEC)=-15046.510 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=23.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.774 E(kin)=41.880 temperature=2.955 | | Etotal =91.560 grad(E)=0.248 E(BOND)=36.821 E(ANGL)=30.394 | | E(DIHE)=12.403 E(IMPR)=8.356 E(VDW )=25.187 E(ELEC)=56.255 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=3.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1314.452 E(kin)=7095.448 temperature=500.609 | | Etotal =-8409.900 grad(E)=35.764 E(BOND)=2268.980 E(ANGL)=2032.628 | | E(DIHE)=1520.012 E(IMPR)=217.020 E(VDW )=398.229 E(ELEC)=-14889.096 | | E(HARM)=0.000 E(CDIH)=16.196 E(NCS )=0.000 E(NOE )=26.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=480.557 E(kin)=56.507 temperature=3.987 | | Etotal =481.779 grad(E)=0.723 E(BOND)=80.943 E(ANGL)=50.487 | | E(DIHE)=71.099 E(IMPR)=18.395 E(VDW )=99.855 E(ELEC)=333.589 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1963.540 E(kin)=7055.180 temperature=497.768 | | Etotal =-9018.719 grad(E)=35.523 E(BOND)=2245.594 E(ANGL)=2080.609 | | E(DIHE)=1462.734 E(IMPR)=238.704 E(VDW )=361.318 E(ELEC)=-15446.965 | | E(HARM)=0.000 E(CDIH)=15.738 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.436 E(kin)=7094.449 temperature=500.538 | | Etotal =-8994.885 grad(E)=34.979 E(BOND)=2187.702 E(ANGL)=2031.486 | | E(DIHE)=1459.504 E(IMPR)=235.217 E(VDW )=353.591 E(ELEC)=-15299.809 | | E(HARM)=0.000 E(CDIH)=17.467 E(NCS )=0.000 E(NOE )=19.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.920 E(kin)=46.569 temperature=3.286 | | Etotal =56.806 grad(E)=0.354 E(BOND)=39.360 E(ANGL)=28.912 | | E(DIHE)=6.991 E(IMPR)=6.954 E(VDW )=63.976 E(ELEC)=86.615 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1342.356 E(kin)=7095.401 temperature=500.605 | | Etotal =-8437.757 grad(E)=35.726 E(BOND)=2265.110 E(ANGL)=2032.574 | | E(DIHE)=1517.131 E(IMPR)=217.887 E(VDW )=396.104 E(ELEC)=-14908.654 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=25.835 | | 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 1050 steps ----------------------- | E(kin)+E(total)=485.328 E(kin)=56.074 temperature=3.956 | | Etotal =486.551 grad(E)=0.729 E(BOND)=81.321 E(ANGL)=49.673 | | E(DIHE)=70.588 E(IMPR)=18.427 E(VDW )=98.901 E(ELEC)=337.624 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=6.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1918.820 E(kin)=7077.046 temperature=499.310 | | Etotal =-8995.866 grad(E)=35.151 E(BOND)=2181.778 E(ANGL)=2001.416 | | E(DIHE)=1478.490 E(IMPR)=225.781 E(VDW )=409.555 E(ELEC)=-15332.624 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=24.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1946.240 E(kin)=7081.323 temperature=499.612 | | Etotal =-9027.563 grad(E)=34.918 E(BOND)=2184.889 E(ANGL)=1985.309 | | E(DIHE)=1467.220 E(IMPR)=226.624 E(VDW )=395.065 E(ELEC)=-15327.549 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=26.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.913 E(kin)=44.424 temperature=3.134 | | Etotal =58.539 grad(E)=0.278 E(BOND)=33.569 E(ANGL)=40.740 | | E(DIHE)=9.906 E(IMPR)=5.578 E(VDW )=25.159 E(ELEC)=53.454 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1369.805 E(kin)=7094.761 temperature=500.560 | | Etotal =-8464.566 grad(E)=35.690 E(BOND)=2261.464 E(ANGL)=2030.425 | | E(DIHE)=1514.862 E(IMPR)=218.284 E(VDW )=396.057 E(ELEC)=-14927.694 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=25.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=490.648 E(kin)=55.675 temperature=3.928 | | Etotal =491.142 grad(E)=0.734 E(BOND)=81.504 E(ANGL)=50.275 | | E(DIHE)=69.776 E(IMPR)=18.135 E(VDW )=96.776 E(ELEC)=341.397 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=6.518 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1838.475 E(kin)=7069.991 temperature=498.813 | | Etotal =-8908.466 grad(E)=35.118 E(BOND)=2192.210 E(ANGL)=1956.749 | | E(DIHE)=1489.477 E(IMPR)=226.276 E(VDW )=322.251 E(ELEC)=-15159.730 | | E(HARM)=0.000 E(CDIH)=19.635 E(NCS )=0.000 E(NOE )=44.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.766 E(kin)=7076.225 temperature=499.252 | | Etotal =-8988.991 grad(E)=34.929 E(BOND)=2186.040 E(ANGL)=1957.765 | | E(DIHE)=1471.834 E(IMPR)=218.904 E(VDW )=350.455 E(ELEC)=-15215.696 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=27.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.161 E(kin)=48.651 temperature=3.433 | | Etotal =65.265 grad(E)=0.307 E(BOND)=35.722 E(ANGL)=31.305 | | E(DIHE)=7.358 E(IMPR)=6.287 E(VDW )=21.040 E(ELEC)=67.289 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=9.026 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1393.412 E(kin)=7093.955 temperature=500.503 | | Etotal =-8487.367 grad(E)=35.656 E(BOND)=2258.184 E(ANGL)=2027.266 | | E(DIHE)=1512.992 E(IMPR)=218.311 E(VDW )=394.074 E(ELEC)=-14940.216 | | E(HARM)=0.000 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=25.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=492.537 E(kin)=55.517 temperature=3.917 | | Etotal =492.296 grad(E)=0.737 E(BOND)=81.524 E(ANGL)=51.768 | | E(DIHE)=68.821 E(IMPR)=17.785 E(VDW )=95.206 E(ELEC)=339.310 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1767.556 E(kin)=7049.557 temperature=497.371 | | Etotal =-8817.113 grad(E)=35.215 E(BOND)=2239.107 E(ANGL)=2006.913 | | E(DIHE)=1478.638 E(IMPR)=218.156 E(VDW )=233.998 E(ELEC)=-15029.109 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.863 E(kin)=7078.620 temperature=499.421 | | Etotal =-8899.483 grad(E)=35.065 E(BOND)=2199.278 E(ANGL)=1990.541 | | E(DIHE)=1481.839 E(IMPR)=212.791 E(VDW )=278.914 E(ELEC)=-15108.511 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=30.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.225 E(kin)=44.934 temperature=3.170 | | Etotal =59.043 grad(E)=0.283 E(BOND)=42.906 E(ANGL)=29.072 | | E(DIHE)=4.403 E(IMPR)=4.835 E(VDW )=27.492 E(ELEC)=59.117 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1411.223 E(kin)=7093.316 temperature=500.458 | | Etotal =-8504.539 grad(E)=35.632 E(BOND)=2255.730 E(ANGL)=2025.736 | | E(DIHE)=1511.694 E(IMPR)=218.081 E(VDW )=389.276 E(ELEC)=-14947.228 | | E(HARM)=0.000 E(CDIH)=16.062 E(NCS )=0.000 E(NOE )=26.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=489.729 E(kin)=55.202 temperature=3.895 | | Etotal =489.065 grad(E)=0.734 E(BOND)=81.145 E(ANGL)=51.549 | | E(DIHE)=67.665 E(IMPR)=17.473 E(VDW )=96.164 E(ELEC)=334.081 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1877.021 E(kin)=7045.425 temperature=497.079 | | Etotal =-8922.446 grad(E)=35.034 E(BOND)=2236.052 E(ANGL)=2030.286 | | E(DIHE)=1458.639 E(IMPR)=215.634 E(VDW )=177.810 E(ELEC)=-15080.813 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=25.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.165 E(kin)=7098.862 temperature=500.850 | | Etotal =-8935.026 grad(E)=35.001 E(BOND)=2185.741 E(ANGL)=2005.088 | | E(DIHE)=1461.751 E(IMPR)=213.482 E(VDW )=184.288 E(ELEC)=-15029.701 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=29.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.736 E(kin)=51.307 temperature=3.620 | | Etotal =66.247 grad(E)=0.298 E(BOND)=45.117 E(ANGL)=38.097 | | E(DIHE)=9.529 E(IMPR)=5.048 E(VDW )=32.858 E(ELEC)=20.152 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=3.289 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1428.220 E(kin)=7093.538 temperature=500.474 | | Etotal =-8521.758 grad(E)=35.607 E(BOND)=2252.930 E(ANGL)=2024.910 | | E(DIHE)=1509.696 E(IMPR)=217.897 E(VDW )=381.076 E(ELEC)=-14950.527 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=26.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=487.117 E(kin)=55.062 temperature=3.885 | | Etotal =486.733 grad(E)=0.732 E(BOND)=81.183 E(ANGL)=51.239 | | E(DIHE)=67.044 E(IMPR)=17.174 E(VDW )=102.637 E(ELEC)=327.755 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=6.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1802.578 E(kin)=7105.325 temperature=501.306 | | Etotal =-8907.903 grad(E)=34.744 E(BOND)=2227.794 E(ANGL)=1970.332 | | E(DIHE)=1460.284 E(IMPR)=219.793 E(VDW )=291.756 E(ELEC)=-15119.097 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=24.614 | | 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)=-1855.780 E(kin)=7079.326 temperature=499.471 | | Etotal =-8935.106 grad(E)=34.953 E(BOND)=2182.991 E(ANGL)=1996.161 | | E(DIHE)=1464.179 E(IMPR)=219.963 E(VDW )=225.738 E(ELEC)=-15068.354 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=29.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.058 E(kin)=52.372 temperature=3.695 | | Etotal =59.763 grad(E)=0.363 E(BOND)=48.605 E(ANGL)=34.410 | | E(DIHE)=5.481 E(IMPR)=4.797 E(VDW )=50.672 E(ELEC)=59.455 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=4.982 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1444.665 E(kin)=7092.991 temperature=500.435 | | Etotal =-8537.656 grad(E)=35.581 E(BOND)=2250.240 E(ANGL)=2023.804 | | E(DIHE)=1507.945 E(IMPR)=217.976 E(VDW )=375.101 E(ELEC)=-14955.059 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=26.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=484.709 E(kin)=55.029 temperature=3.882 | | Etotal =483.997 grad(E)=0.732 E(BOND)=81.295 E(ANGL)=50.996 | | E(DIHE)=66.331 E(IMPR)=16.871 E(VDW )=105.453 E(ELEC)=322.399 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=6.579 | | 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 561259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1761.904 E(kin)=7085.473 temperature=499.905 | | Etotal =-8847.377 grad(E)=35.373 E(BOND)=2257.429 E(ANGL)=2007.234 | | E(DIHE)=1456.141 E(IMPR)=221.806 E(VDW )=176.348 E(ELEC)=-14994.663 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=19.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.277 E(kin)=7082.140 temperature=499.670 | | Etotal =-8870.416 grad(E)=35.107 E(BOND)=2194.559 E(ANGL)=1992.275 | | E(DIHE)=1467.960 E(IMPR)=218.876 E(VDW )=257.909 E(ELEC)=-15038.094 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=23.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.749 E(kin)=43.658 temperature=3.080 | | Etotal =44.211 grad(E)=0.256 E(BOND)=46.243 E(ANGL)=36.334 | | E(DIHE)=8.076 E(IMPR)=5.707 E(VDW )=30.547 E(ELEC)=31.219 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=4.180 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1457.391 E(kin)=7092.589 temperature=500.407 | | Etotal =-8549.981 grad(E)=35.564 E(BOND)=2248.178 E(ANGL)=2022.637 | | E(DIHE)=1506.464 E(IMPR)=218.010 E(VDW )=370.761 E(ELEC)=-14958.135 | | E(HARM)=0.000 E(CDIH)=15.845 E(NCS )=0.000 E(NOE )=26.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=480.061 E(kin)=54.688 temperature=3.858 | | Etotal =479.164 grad(E)=0.726 E(BOND)=80.956 E(ANGL)=50.878 | | E(DIHE)=65.546 E(IMPR)=16.593 E(VDW )=105.985 E(ELEC)=316.818 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1882.022 E(kin)=7048.807 temperature=497.318 | | Etotal =-8930.829 grad(E)=35.149 E(BOND)=2214.575 E(ANGL)=1981.579 | | E(DIHE)=1484.658 E(IMPR)=228.514 E(VDW )=228.025 E(ELEC)=-15101.697 | | E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=20.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.522 E(kin)=7101.417 temperature=501.030 | | Etotal =-8953.940 grad(E)=35.016 E(BOND)=2185.378 E(ANGL)=2001.793 | | E(DIHE)=1462.809 E(IMPR)=222.027 E(VDW )=198.786 E(ELEC)=-15058.989 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=22.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.037 E(kin)=54.901 temperature=3.873 | | Etotal =47.927 grad(E)=0.211 E(BOND)=47.532 E(ANGL)=33.321 | | E(DIHE)=9.706 E(IMPR)=9.340 E(VDW )=37.188 E(ELEC)=50.933 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1471.503 E(kin)=7092.904 temperature=500.429 | | Etotal =-8564.408 grad(E)=35.544 E(BOND)=2245.935 E(ANGL)=2021.892 | | E(DIHE)=1504.905 E(IMPR)=218.153 E(VDW )=364.619 E(ELEC)=-14961.736 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=26.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=477.111 E(kin)=54.721 temperature=3.861 | | Etotal =476.551 grad(E)=0.721 E(BOND)=80.848 E(ANGL)=50.505 | | E(DIHE)=64.898 E(IMPR)=16.406 E(VDW )=109.085 E(ELEC)=311.820 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=6.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1921.106 E(kin)=7156.165 temperature=504.893 | | Etotal =-9077.271 grad(E)=34.606 E(BOND)=2150.912 E(ANGL)=1986.427 | | E(DIHE)=1456.968 E(IMPR)=210.744 E(VDW )=287.013 E(ELEC)=-15209.280 | | E(HARM)=0.000 E(CDIH)=18.660 E(NCS )=0.000 E(NOE )=21.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.983 E(kin)=7092.737 temperature=500.417 | | Etotal =-8899.720 grad(E)=35.135 E(BOND)=2198.336 E(ANGL)=1982.492 | | E(DIHE)=1469.273 E(IMPR)=225.613 E(VDW )=223.050 E(ELEC)=-15044.657 | | E(HARM)=0.000 E(CDIH)=16.913 E(NCS )=0.000 E(NOE )=29.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.802 E(kin)=59.322 temperature=4.185 | | Etotal =87.184 grad(E)=0.237 E(BOND)=33.433 E(ANGL)=34.451 | | E(DIHE)=8.033 E(IMPR)=6.863 E(VDW )=25.075 E(ELEC)=64.510 | | E(HARM)=0.000 E(CDIH)=3.633 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1483.071 E(kin)=7092.899 temperature=500.429 | | Etotal =-8575.970 grad(E)=35.530 E(BOND)=2244.294 E(ANGL)=2020.534 | | E(DIHE)=1503.676 E(IMPR)=218.410 E(VDW )=359.737 E(ELEC)=-14964.596 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=26.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=472.931 E(kin)=54.886 temperature=3.872 | | Etotal =472.520 grad(E)=0.713 E(BOND)=80.156 E(ANGL)=50.551 | | E(DIHE)=64.118 E(IMPR)=16.228 E(VDW )=110.355 E(ELEC)=307.004 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1811.101 E(kin)=7165.270 temperature=505.535 | | Etotal =-8976.371 grad(E)=34.625 E(BOND)=2168.300 E(ANGL)=1987.976 | | E(DIHE)=1461.881 E(IMPR)=211.848 E(VDW )=299.779 E(ELEC)=-15139.151 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=23.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.880 E(kin)=7074.089 temperature=499.102 | | Etotal =-8993.969 grad(E)=35.017 E(BOND)=2190.665 E(ANGL)=1963.826 | | E(DIHE)=1466.622 E(IMPR)=213.291 E(VDW )=274.612 E(ELEC)=-15138.407 | | E(HARM)=0.000 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=21.881 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.644 E(kin)=51.434 temperature=3.629 | | Etotal =72.961 grad(E)=0.188 E(BOND)=39.751 E(ANGL)=40.896 | | E(DIHE)=5.778 E(IMPR)=4.682 E(VDW )=20.047 E(ELEC)=45.899 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1497.632 E(kin)=7092.272 temperature=500.385 | | Etotal =-8589.903 grad(E)=35.513 E(BOND)=2242.506 E(ANGL)=2018.643 | | E(DIHE)=1502.441 E(IMPR)=218.240 E(VDW )=356.900 E(ELEC)=-14970.390 | | E(HARM)=0.000 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=26.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=471.624 E(kin)=54.878 temperature=3.872 | | Etotal =470.786 grad(E)=0.708 E(BOND)=79.726 E(ANGL)=51.280 | | E(DIHE)=63.399 E(IMPR)=16.005 E(VDW )=109.632 E(ELEC)=303.568 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=6.518 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1815.905 E(kin)=7055.409 temperature=497.784 | | Etotal =-8871.313 grad(E)=35.209 E(BOND)=2239.500 E(ANGL)=2006.164 | | E(DIHE)=1474.601 E(IMPR)=217.174 E(VDW )=236.574 E(ELEC)=-15081.101 | | E(HARM)=0.000 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=24.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.313 E(kin)=7085.717 temperature=499.922 | | Etotal =-8876.031 grad(E)=35.076 E(BOND)=2207.458 E(ANGL)=2009.597 | | E(DIHE)=1477.746 E(IMPR)=214.492 E(VDW )=297.953 E(ELEC)=-15119.235 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=21.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.674 E(kin)=41.757 temperature=2.946 | | Etotal =41.297 grad(E)=0.229 E(BOND)=36.307 E(ANGL)=30.543 | | E(DIHE)=5.438 E(IMPR)=4.453 E(VDW )=40.922 E(ELEC)=43.720 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1507.073 E(kin)=7092.060 temperature=500.370 | | Etotal =-8599.133 grad(E)=35.499 E(BOND)=2241.376 E(ANGL)=2018.351 | | E(DIHE)=1501.645 E(IMPR)=218.119 E(VDW )=354.998 E(ELEC)=-14975.191 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=25.941 | | E(COUP)=0.000 E(CARB)=0.000 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)=466.837 E(kin)=54.516 temperature=3.846 | | Etotal =465.941 grad(E)=0.702 E(BOND)=78.943 E(ANGL)=50.768 | | E(DIHE)=62.528 E(IMPR)=15.779 E(VDW )=108.600 E(ELEC)=299.890 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1745.202 E(kin)=7122.775 temperature=502.537 | | Etotal =-8867.976 grad(E)=35.403 E(BOND)=2234.519 E(ANGL)=2039.247 | | E(DIHE)=1465.691 E(IMPR)=220.439 E(VDW )=251.525 E(ELEC)=-15131.217 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=37.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.877 E(kin)=7081.008 temperature=499.590 | | Etotal =-8853.884 grad(E)=35.159 E(BOND)=2206.794 E(ANGL)=2003.331 | | E(DIHE)=1474.250 E(IMPR)=222.393 E(VDW )=221.234 E(ELEC)=-15026.128 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=27.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.148 E(kin)=53.289 temperature=3.760 | | Etotal =70.372 grad(E)=0.259 E(BOND)=39.727 E(ANGL)=36.959 | | E(DIHE)=6.393 E(IMPR)=4.890 E(VDW )=23.410 E(ELEC)=58.475 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1515.379 E(kin)=7091.715 temperature=500.345 | | Etotal =-8607.094 grad(E)=35.488 E(BOND)=2240.295 E(ANGL)=2017.882 | | E(DIHE)=1500.789 E(IMPR)=218.253 E(VDW )=350.818 E(ELEC)=-14976.783 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=25.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=461.902 E(kin)=54.512 temperature=3.846 | | Etotal =460.908 grad(E)=0.695 E(BOND)=78.248 E(ANGL)=50.462 | | E(DIHE)=61.738 E(IMPR)=15.572 E(VDW )=109.472 E(ELEC)=295.481 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=6.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1851.323 E(kin)=7035.679 temperature=496.392 | | Etotal =-8887.002 grad(E)=35.578 E(BOND)=2195.439 E(ANGL)=1994.964 | | E(DIHE)=1479.268 E(IMPR)=223.965 E(VDW )=210.124 E(ELEC)=-15039.791 | | E(HARM)=0.000 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=25.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.101 E(kin)=7097.575 temperature=500.759 | | Etotal =-8925.675 grad(E)=35.155 E(BOND)=2208.612 E(ANGL)=1988.191 | | E(DIHE)=1469.102 E(IMPR)=224.112 E(VDW )=245.145 E(ELEC)=-15100.586 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=25.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.756 E(kin)=51.329 temperature=3.621 | | Etotal =49.502 grad(E)=0.307 E(BOND)=44.462 E(ANGL)=29.539 | | E(DIHE)=7.638 E(IMPR)=6.534 E(VDW )=27.493 E(ELEC)=45.948 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1524.856 E(kin)=7091.892 temperature=500.358 | | Etotal =-8616.748 grad(E)=35.478 E(BOND)=2239.335 E(ANGL)=2016.982 | | E(DIHE)=1499.828 E(IMPR)=218.430 E(VDW )=347.616 E(ELEC)=-14980.534 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=25.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=458.018 E(kin)=54.428 temperature=3.840 | | Etotal =457.225 grad(E)=0.689 E(BOND)=77.631 E(ANGL)=50.215 | | E(DIHE)=61.052 E(IMPR)=15.409 E(VDW )=109.417 E(ELEC)=291.852 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=6.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1787.896 E(kin)=7108.241 temperature=501.511 | | Etotal =-8896.137 grad(E)=35.064 E(BOND)=2182.391 E(ANGL)=1953.895 | | E(DIHE)=1487.824 E(IMPR)=214.757 E(VDW )=300.529 E(ELEC)=-15079.086 | | E(HARM)=0.000 E(CDIH)=15.429 E(NCS )=0.000 E(NOE )=28.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.590 E(kin)=7079.962 temperature=499.516 | | Etotal =-8883.552 grad(E)=35.240 E(BOND)=2212.687 E(ANGL)=1985.480 | | E(DIHE)=1489.633 E(IMPR)=218.413 E(VDW )=274.207 E(ELEC)=-15105.612 | | E(HARM)=0.000 E(CDIH)=13.580 E(NCS )=0.000 E(NOE )=28.059 | | 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)=22.290 E(kin)=43.709 temperature=3.084 | | Etotal =43.613 grad(E)=0.233 E(BOND)=41.693 E(ANGL)=29.071 | | E(DIHE)=7.281 E(IMPR)=3.994 E(VDW )=23.571 E(ELEC)=27.522 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1533.054 E(kin)=7091.541 temperature=500.333 | | Etotal =-8624.595 grad(E)=35.471 E(BOND)=2238.551 E(ANGL)=2016.056 | | E(DIHE)=1499.529 E(IMPR)=218.430 E(VDW )=345.457 E(ELEC)=-14984.213 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=26.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=453.700 E(kin)=54.181 temperature=3.823 | | Etotal =452.763 grad(E)=0.681 E(BOND)=76.947 E(ANGL)=50.006 | | E(DIHE)=60.185 E(IMPR)=15.196 E(VDW )=108.582 E(ELEC)=288.342 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1771.198 E(kin)=7034.484 temperature=496.308 | | Etotal =-8805.682 grad(E)=35.424 E(BOND)=2212.624 E(ANGL)=2022.197 | | E(DIHE)=1456.188 E(IMPR)=234.339 E(VDW )=193.022 E(ELEC)=-14963.943 | | E(HARM)=0.000 E(CDIH)=17.930 E(NCS )=0.000 E(NOE )=21.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.404 E(kin)=7083.295 temperature=499.751 | | Etotal =-8838.699 grad(E)=35.322 E(BOND)=2217.001 E(ANGL)=1990.966 | | E(DIHE)=1467.770 E(IMPR)=226.249 E(VDW )=216.479 E(ELEC)=-14996.194 | | E(HARM)=0.000 E(CDIH)=14.837 E(NCS )=0.000 E(NOE )=24.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.875 E(kin)=44.071 temperature=3.109 | | Etotal =43.598 grad(E)=0.292 E(BOND)=39.211 E(ANGL)=34.175 | | E(DIHE)=11.344 E(IMPR)=10.354 E(VDW )=40.843 E(ELEC)=43.009 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=4.600 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1539.407 E(kin)=7091.306 temperature=500.317 | | Etotal =-8630.713 grad(E)=35.467 E(BOND)=2237.935 E(ANGL)=2015.339 | | E(DIHE)=1498.621 E(IMPR)=218.653 E(VDW )=341.772 E(ELEC)=-14984.555 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=25.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=448.711 E(kin)=53.935 temperature=3.805 | | Etotal =447.732 grad(E)=0.674 E(BOND)=76.213 E(ANGL)=49.800 | | E(DIHE)=59.585 E(IMPR)=15.136 E(VDW )=109.374 E(ELEC)=284.293 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1818.066 E(kin)=7076.509 temperature=499.273 | | Etotal =-8894.575 grad(E)=35.691 E(BOND)=2188.847 E(ANGL)=2014.819 | | E(DIHE)=1484.330 E(IMPR)=195.798 E(VDW )=176.282 E(ELEC)=-14990.448 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=19.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.664 E(kin)=7094.700 temperature=500.556 | | Etotal =-8850.364 grad(E)=35.336 E(BOND)=2222.536 E(ANGL)=1998.032 | | E(DIHE)=1465.676 E(IMPR)=213.347 E(VDW )=170.685 E(ELEC)=-14957.478 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=23.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.999 E(kin)=56.997 temperature=4.021 | | Etotal =74.728 grad(E)=0.346 E(BOND)=42.969 E(ANGL)=43.474 | | E(DIHE)=10.811 E(IMPR)=11.523 E(VDW )=32.569 E(ELEC)=70.745 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1545.414 E(kin)=7091.400 temperature=500.323 | | Etotal =-8636.814 grad(E)=35.463 E(BOND)=2237.508 E(ANGL)=2014.858 | | E(DIHE)=1497.706 E(IMPR)=218.506 E(VDW )=337.019 E(ELEC)=-14983.803 | | E(HARM)=0.000 E(CDIH)=15.493 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=443.929 E(kin)=54.026 temperature=3.812 | | Etotal =443.118 grad(E)=0.667 E(BOND)=75.530 E(ANGL)=49.716 | | E(DIHE)=59.028 E(IMPR)=15.072 E(VDW )=111.581 E(ELEC)=280.600 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=6.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1663.467 E(kin)=7125.489 temperature=502.728 | | Etotal =-8788.956 grad(E)=35.686 E(BOND)=2240.161 E(ANGL)=2040.384 | | E(DIHE)=1483.455 E(IMPR)=198.400 E(VDW )=275.302 E(ELEC)=-15062.464 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1701.585 E(kin)=7068.636 temperature=498.717 | | Etotal =-8770.221 grad(E)=35.412 E(BOND)=2223.012 E(ANGL)=2012.259 | | E(DIHE)=1479.854 E(IMPR)=211.226 E(VDW )=191.976 E(ELEC)=-14923.972 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=22.089 | | 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)=81.762 E(kin)=51.303 temperature=3.620 | | Etotal =82.873 grad(E)=0.264 E(BOND)=30.813 E(ANGL)=37.097 | | E(DIHE)=4.633 E(IMPR)=13.012 E(VDW )=40.076 E(ELEC)=67.458 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1549.635 E(kin)=7090.785 temperature=500.280 | | Etotal =-8640.420 grad(E)=35.462 E(BOND)=2237.116 E(ANGL)=2014.788 | | E(DIHE)=1497.223 E(IMPR)=218.309 E(VDW )=333.099 E(ELEC)=-14982.186 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=25.796 | | E(COUP)=0.000 E(CARB)=0.000 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)=438.827 E(kin)=54.080 temperature=3.816 | | Etotal =437.836 grad(E)=0.660 E(BOND)=74.711 E(ANGL)=49.419 | | E(DIHE)=58.302 E(IMPR)=15.067 E(VDW )=112.741 E(ELEC)=277.174 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=6.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1750.520 E(kin)=7104.752 temperature=501.265 | | Etotal =-8855.272 grad(E)=35.400 E(BOND)=2253.284 E(ANGL)=1952.971 | | E(DIHE)=1469.776 E(IMPR)=210.792 E(VDW )=212.172 E(ELEC)=-14985.410 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=23.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.770 E(kin)=7097.717 temperature=500.769 | | Etotal =-8864.487 grad(E)=35.324 E(BOND)=2228.296 E(ANGL)=2001.701 | | E(DIHE)=1484.429 E(IMPR)=203.451 E(VDW )=257.736 E(ELEC)=-15080.641 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=28.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.563 E(kin)=48.500 temperature=3.422 | | Etotal =44.886 grad(E)=0.270 E(BOND)=31.901 E(ANGL)=36.615 | | E(DIHE)=9.488 E(IMPR)=6.213 E(VDW )=35.380 E(ELEC)=49.031 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=4.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1555.349 E(kin)=7090.967 temperature=500.293 | | Etotal =-8646.316 grad(E)=35.458 E(BOND)=2236.884 E(ANGL)=2014.444 | | E(DIHE)=1496.887 E(IMPR)=217.918 E(VDW )=331.116 E(ELEC)=-14984.777 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=25.864 | | 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 1900 steps ----------------------- | E(kin)+E(total)=434.439 E(kin)=53.952 temperature=3.807 | | Etotal =433.584 grad(E)=0.653 E(BOND)=73.917 E(ANGL)=49.170 | | E(DIHE)=57.587 E(IMPR)=15.090 E(VDW )=112.047 E(ELEC)=274.072 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1729.408 E(kin)=7080.063 temperature=499.523 | | Etotal =-8809.471 grad(E)=35.041 E(BOND)=2182.928 E(ANGL)=2004.600 | | E(DIHE)=1504.562 E(IMPR)=209.226 E(VDW )=142.473 E(ELEC)=-14907.742 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=34.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1719.712 E(kin)=7081.623 temperature=499.633 | | Etotal =-8801.336 grad(E)=35.405 E(BOND)=2230.797 E(ANGL)=1995.369 | | E(DIHE)=1486.888 E(IMPR)=215.116 E(VDW )=196.094 E(ELEC)=-14964.346 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=24.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.098 E(kin)=46.389 temperature=3.273 | | Etotal =52.620 grad(E)=0.435 E(BOND)=42.712 E(ANGL)=24.310 | | E(DIHE)=10.731 E(IMPR)=4.185 E(VDW )=30.805 E(ELEC)=39.846 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1559.563 E(kin)=7090.728 temperature=500.276 | | Etotal =-8650.291 grad(E)=35.457 E(BOND)=2236.728 E(ANGL)=2013.954 | | E(DIHE)=1496.630 E(IMPR)=217.846 E(VDW )=327.654 E(ELEC)=-14984.253 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=25.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=429.641 E(kin)=53.792 temperature=3.795 | | Etotal =428.773 grad(E)=0.648 E(BOND)=73.289 E(ANGL)=48.784 | | E(DIHE)=56.892 E(IMPR)=14.917 E(VDW )=112.749 E(ELEC)=270.630 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1801.100 E(kin)=7136.825 temperature=503.528 | | Etotal =-8937.925 grad(E)=34.932 E(BOND)=2218.401 E(ANGL)=1971.126 | | E(DIHE)=1439.925 E(IMPR)=228.040 E(VDW )=263.660 E(ELEC)=-15105.467 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=31.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1763.235 E(kin)=7097.084 temperature=500.724 | | Etotal =-8860.319 grad(E)=35.333 E(BOND)=2219.213 E(ANGL)=1986.270 | | E(DIHE)=1467.059 E(IMPR)=222.920 E(VDW )=248.066 E(ELEC)=-15049.437 | | E(HARM)=0.000 E(CDIH)=14.760 E(NCS )=0.000 E(NOE )=30.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.197 E(kin)=39.961 temperature=2.819 | | Etotal =52.627 grad(E)=0.355 E(BOND)=36.375 E(ANGL)=34.699 | | E(DIHE)=19.772 E(IMPR)=6.624 E(VDW )=58.615 E(ELEC)=85.211 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1564.655 E(kin)=7090.887 temperature=500.287 | | Etotal =-8655.542 grad(E)=35.454 E(BOND)=2236.290 E(ANGL)=2013.262 | | E(DIHE)=1495.891 E(IMPR)=217.973 E(VDW )=325.664 E(ELEC)=-14985.883 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=25.944 | | E(COUP)=0.000 E(CARB)=0.000 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)=425.461 E(kin)=53.499 temperature=3.775 | | Etotal =424.729 grad(E)=0.643 E(BOND)=72.647 E(ANGL)=48.674 | | E(DIHE)=56.452 E(IMPR)=14.788 E(VDW )=112.405 E(ELEC)=267.758 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 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] : 1.96706 11.35763 22.70350 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: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.02443 -0.01905 0.01137 ang. mom. [amu A/ps] :-172455.10884 -45124.24561 171838.08363 kin. ener. [Kcal/mol] : 0.30943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 564735 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)=-719.054 E(kin)=7154.186 temperature=504.753 | | Etotal =-7873.240 grad(E)=34.470 E(BOND)=2175.246 E(ANGL)=2027.799 | | E(DIHE)=2399.875 E(IMPR)=319.257 E(VDW )=263.660 E(ELEC)=-15105.467 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=31.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-889.549 E(kin)=7075.423 temperature=499.196 | | Etotal =-7964.972 grad(E)=35.676 E(BOND)=2221.490 E(ANGL)=2061.638 | | E(DIHE)=2298.755 E(IMPR)=249.495 E(VDW )=222.167 E(ELEC)=-15057.796 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=28.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-776.495 E(kin)=7109.010 temperature=501.566 | | Etotal =-7885.505 grad(E)=35.901 E(BOND)=2277.806 E(ANGL)=2050.380 | | E(DIHE)=2325.065 E(IMPR)=268.834 E(VDW )=216.805 E(ELEC)=-15063.419 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=26.143 | | 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)=80.264 E(kin)=67.693 temperature=4.776 | | Etotal =107.886 grad(E)=0.553 E(BOND)=49.056 E(ANGL)=60.848 | | E(DIHE)=21.341 E(IMPR)=21.876 E(VDW )=40.109 E(ELEC)=39.090 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=4.806 | | 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 565219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-999.994 E(kin)=7004.780 temperature=494.212 | | Etotal =-8004.774 grad(E)=36.160 E(BOND)=2215.865 E(ANGL)=2102.474 | | E(DIHE)=2305.310 E(IMPR)=252.561 E(VDW )=347.228 E(ELEC)=-15268.582 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=26.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-948.617 E(kin)=7100.450 temperature=500.962 | | Etotal =-8049.067 grad(E)=35.650 E(BOND)=2251.356 E(ANGL)=2018.076 | | E(DIHE)=2299.136 E(IMPR)=253.846 E(VDW )=276.327 E(ELEC)=-15190.629 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=27.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.996 E(kin)=59.641 temperature=4.208 | | Etotal =71.705 grad(E)=0.520 E(BOND)=42.593 E(ANGL)=56.134 | | E(DIHE)=8.625 E(IMPR)=10.811 E(VDW )=47.292 E(ELEC)=71.640 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=7.909 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-862.556 E(kin)=7104.730 temperature=501.264 | | Etotal =-7967.286 grad(E)=35.775 E(BOND)=2264.581 E(ANGL)=2034.228 | | E(DIHE)=2312.101 E(IMPR)=261.340 E(VDW )=246.566 E(ELEC)=-15127.024 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=26.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.282 E(kin)=63.938 temperature=4.511 | | Etotal =122.795 grad(E)=0.551 E(BOND)=47.804 E(ANGL)=60.726 | | E(DIHE)=20.809 E(IMPR)=18.812 E(VDW )=52.994 E(ELEC)=85.882 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=6.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-966.068 E(kin)=7017.220 temperature=495.089 | | Etotal =-7983.288 grad(E)=36.147 E(BOND)=2208.328 E(ANGL)=2133.251 | | E(DIHE)=2272.313 E(IMPR)=254.466 E(VDW )=228.773 E(ELEC)=-15116.186 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=20.228 | | 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)=-1038.906 E(kin)=7083.655 temperature=499.777 | | Etotal =-8122.560 grad(E)=35.525 E(BOND)=2242.186 E(ANGL)=2025.731 | | E(DIHE)=2300.289 E(IMPR)=247.411 E(VDW )=286.226 E(ELEC)=-15264.569 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=25.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.608 E(kin)=57.700 temperature=4.071 | | Etotal =68.373 grad(E)=0.437 E(BOND)=50.535 E(ANGL)=49.157 | | E(DIHE)=12.062 E(IMPR)=5.197 E(VDW )=25.663 E(ELEC)=60.629 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=3.423 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-921.339 E(kin)=7097.705 temperature=500.768 | | Etotal =-8019.044 grad(E)=35.692 E(BOND)=2257.116 E(ANGL)=2031.396 | | E(DIHE)=2308.164 E(IMPR)=256.697 E(VDW )=259.786 E(ELEC)=-15172.872 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.222 E(kin)=62.720 temperature=4.425 | | Etotal =130.263 grad(E)=0.529 E(BOND)=49.862 E(ANGL)=57.271 | | E(DIHE)=19.188 E(IMPR)=16.972 E(VDW )=49.409 E(ELEC)=101.718 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-855.091 E(kin)=7139.527 temperature=503.719 | | Etotal =-7994.618 grad(E)=35.789 E(BOND)=2204.604 E(ANGL)=2006.636 | | E(DIHE)=2284.275 E(IMPR)=240.426 E(VDW )=225.849 E(ELEC)=-15006.739 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=34.767 | | 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)=-918.884 E(kin)=7075.132 temperature=499.175 | | Etotal =-7994.016 grad(E)=35.669 E(BOND)=2247.578 E(ANGL)=2000.539 | | E(DIHE)=2273.437 E(IMPR)=242.275 E(VDW )=236.865 E(ELEC)=-15037.260 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=28.644 | | 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)=51.042 E(kin)=47.144 temperature=3.326 | | Etotal =70.145 grad(E)=0.421 E(BOND)=47.280 E(ANGL)=48.195 | | E(DIHE)=7.193 E(IMPR)=8.839 E(VDW )=16.910 E(ELEC)=42.979 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=5.379 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-920.725 E(kin)=7092.062 temperature=500.370 | | Etotal =-8012.787 grad(E)=35.686 E(BOND)=2254.732 E(ANGL)=2023.681 | | E(DIHE)=2299.482 E(IMPR)=253.091 E(VDW )=254.056 E(ELEC)=-15138.969 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=26.881 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.886 E(kin)=60.013 temperature=4.234 | | Etotal =118.633 grad(E)=0.505 E(BOND)=49.402 E(ANGL)=56.738 | | E(DIHE)=22.697 E(IMPR)=16.570 E(VDW )=44.732 E(ELEC)=108.028 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=5.765 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.03054 0.08049 -0.04875 ang. mom. [amu A/ps] : -61696.19437 59552.64520 57443.31682 kin. ener. [Kcal/mol] : 2.78089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-1261.837 E(kin)=6623.050 temperature=467.279 | | Etotal =-7884.887 grad(E)=35.322 E(BOND)=2163.247 E(ANGL)=2061.554 | | E(DIHE)=2284.275 E(IMPR)=336.597 E(VDW )=225.849 E(ELEC)=-15006.739 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=34.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1539.802 E(kin)=6717.805 temperature=473.965 | | Etotal =-8257.607 grad(E)=35.052 E(BOND)=2137.324 E(ANGL)=1968.295 | | E(DIHE)=2273.243 E(IMPR)=302.597 E(VDW )=220.433 E(ELEC)=-15197.487 | | E(HARM)=0.000 E(CDIH)=15.224 E(NCS )=0.000 E(NOE )=22.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1406.933 E(kin)=6768.780 temperature=477.561 | | Etotal =-8175.713 grad(E)=34.977 E(BOND)=2172.715 E(ANGL)=1942.437 | | E(DIHE)=2271.961 E(IMPR)=296.141 E(VDW )=188.455 E(ELEC)=-15089.534 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=28.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.749 E(kin)=42.175 temperature=2.976 | | Etotal =114.026 grad(E)=0.257 E(BOND)=41.876 E(ANGL)=28.229 | | E(DIHE)=5.753 E(IMPR)=13.077 E(VDW )=22.898 E(ELEC)=67.158 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=5.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1506.975 E(kin)=6708.904 temperature=473.337 | | Etotal =-8215.879 grad(E)=35.073 E(BOND)=2071.595 E(ANGL)=2022.803 | | E(DIHE)=2293.313 E(IMPR)=310.286 E(VDW )=233.447 E(ELEC)=-15173.673 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=15.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1575.803 E(kin)=6728.253 temperature=474.702 | | Etotal =-8304.055 grad(E)=34.765 E(BOND)=2152.085 E(ANGL)=1926.275 | | E(DIHE)=2289.885 E(IMPR)=293.671 E(VDW )=186.246 E(ELEC)=-15191.413 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=28.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.332 E(kin)=50.780 temperature=3.583 | | Etotal =64.936 grad(E)=0.346 E(BOND)=30.916 E(ANGL)=35.048 | | E(DIHE)=13.559 E(IMPR)=8.246 E(VDW )=31.656 E(ELEC)=32.439 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=8.866 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1491.368 E(kin)=6748.516 temperature=476.131 | | Etotal =-8239.884 grad(E)=34.871 E(BOND)=2162.400 E(ANGL)=1934.356 | | E(DIHE)=2280.923 E(IMPR)=294.906 E(VDW )=187.350 E(ELEC)=-15140.473 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=28.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.722 E(kin)=50.885 temperature=3.590 | | Etotal =112.815 grad(E)=0.323 E(BOND)=38.224 E(ANGL)=32.832 | | E(DIHE)=13.740 E(IMPR)=11.001 E(VDW )=27.649 E(ELEC)=73.322 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1687.404 E(kin)=6730.707 temperature=474.875 | | Etotal =-8418.110 grad(E)=34.765 E(BOND)=2084.606 E(ANGL)=1925.436 | | E(DIHE)=2303.176 E(IMPR)=298.844 E(VDW )=189.821 E(ELEC)=-15255.147 | | E(HARM)=0.000 E(CDIH)=16.452 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.439 E(kin)=6755.772 temperature=476.643 | | Etotal =-8363.211 grad(E)=34.795 E(BOND)=2158.704 E(ANGL)=1908.156 | | E(DIHE)=2295.114 E(IMPR)=292.273 E(VDW )=262.885 E(ELEC)=-15315.310 | | E(HARM)=0.000 E(CDIH)=12.254 E(NCS )=0.000 E(NOE )=22.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.967 E(kin)=39.812 temperature=2.809 | | Etotal =79.386 grad(E)=0.368 E(BOND)=44.668 E(ANGL)=32.056 | | E(DIHE)=8.033 E(IMPR)=12.348 E(VDW )=32.207 E(ELEC)=46.838 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=4.861 | | 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)=-1530.059 E(kin)=6750.935 temperature=476.302 | | Etotal =-8280.993 grad(E)=34.846 E(BOND)=2161.168 E(ANGL)=1925.623 | | E(DIHE)=2285.653 E(IMPR)=294.028 E(VDW )=212.529 E(ELEC)=-15198.752 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.482 E(kin)=47.605 temperature=3.359 | | Etotal =118.176 grad(E)=0.341 E(BOND)=40.524 E(ANGL)=34.838 | | E(DIHE)=13.861 E(IMPR)=11.534 E(VDW )=46.079 E(ELEC)=105.396 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=7.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1632.287 E(kin)=6783.088 temperature=478.571 | | Etotal =-8415.376 grad(E)=34.383 E(BOND)=2116.361 E(ANGL)=1838.570 | | E(DIHE)=2293.943 E(IMPR)=273.036 E(VDW )=275.652 E(ELEC)=-15259.673 | | E(HARM)=0.000 E(CDIH)=19.355 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1618.437 E(kin)=6725.691 temperature=474.521 | | Etotal =-8344.128 grad(E)=34.714 E(BOND)=2158.678 E(ANGL)=1931.898 | | E(DIHE)=2295.931 E(IMPR)=290.855 E(VDW )=239.533 E(ELEC)=-15296.789 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=22.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.663 E(kin)=46.304 temperature=3.267 | | Etotal =50.570 grad(E)=0.307 E(BOND)=35.141 E(ANGL)=32.053 | | E(DIHE)=5.485 E(IMPR)=7.895 E(VDW )=21.828 E(ELEC)=28.429 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1552.153 E(kin)=6744.624 temperature=475.857 | | Etotal =-8296.777 grad(E)=34.813 E(BOND)=2160.546 E(ANGL)=1927.192 | | E(DIHE)=2288.223 E(IMPR)=293.235 E(VDW )=219.280 E(ELEC)=-15223.262 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=25.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.837 E(kin)=48.530 temperature=3.424 | | Etotal =108.907 grad(E)=0.337 E(BOND)=39.262 E(ANGL)=34.271 | | E(DIHE)=13.093 E(IMPR)=10.828 E(VDW )=42.992 E(ELEC)=101.663 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.01413 0.01647 0.01656 ang. mom. [amu A/ps] : 69234.54239 49951.19603 70125.41031 kin. ener. [Kcal/mol] : 0.21174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-1933.694 E(kin)=6361.792 temperature=448.847 | | Etotal =-8295.486 grad(E)=33.945 E(BOND)=2073.499 E(ANGL)=1892.108 | | E(DIHE)=2293.943 E(IMPR)=382.250 E(VDW )=275.652 E(ELEC)=-15259.673 | | E(HARM)=0.000 E(CDIH)=19.355 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2314.830 E(kin)=6366.211 temperature=449.159 | | Etotal =-8681.042 grad(E)=33.533 E(BOND)=2045.419 E(ANGL)=1812.584 | | E(DIHE)=2279.748 E(IMPR)=319.776 E(VDW )=262.245 E(ELEC)=-15432.041 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=21.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.490 E(kin)=6425.065 temperature=453.311 | | Etotal =-8547.556 grad(E)=33.876 E(BOND)=2113.404 E(ANGL)=1826.974 | | E(DIHE)=2294.260 E(IMPR)=326.988 E(VDW )=248.100 E(ELEC)=-15394.610 | | E(HARM)=0.000 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=23.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.720 E(kin)=54.438 temperature=3.841 | | Etotal =134.019 grad(E)=0.285 E(BOND)=46.043 E(ANGL)=41.719 | | E(DIHE)=7.742 E(IMPR)=16.731 E(VDW )=20.758 E(ELEC)=80.672 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2378.174 E(kin)=6422.154 temperature=453.105 | | Etotal =-8800.327 grad(E)=33.147 E(BOND)=1992.191 E(ANGL)=1786.371 | | E(DIHE)=2278.622 E(IMPR)=326.228 E(VDW )=248.162 E(ELEC)=-15474.049 | | E(HARM)=0.000 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.133 E(kin)=6386.616 temperature=450.598 | | Etotal =-8720.749 grad(E)=33.625 E(BOND)=2077.002 E(ANGL)=1805.340 | | E(DIHE)=2279.332 E(IMPR)=319.516 E(VDW )=289.370 E(ELEC)=-15521.478 | | E(HARM)=0.000 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=18.424 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.225 E(kin)=38.662 temperature=2.728 | | Etotal =50.034 grad(E)=0.294 E(BOND)=44.988 E(ANGL)=28.945 | | E(DIHE)=7.811 E(IMPR)=9.784 E(VDW )=30.433 E(ELEC)=32.508 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=4.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2228.312 E(kin)=6405.840 temperature=451.955 | | Etotal =-8634.152 grad(E)=33.751 E(BOND)=2095.203 E(ANGL)=1816.157 | | E(DIHE)=2286.796 E(IMPR)=323.252 E(VDW )=268.735 E(ELEC)=-15458.044 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=21.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.207 E(kin)=50.977 temperature=3.597 | | Etotal =133.159 grad(E)=0.315 E(BOND)=49.023 E(ANGL)=37.499 | | E(DIHE)=10.779 E(IMPR)=14.205 E(VDW )=33.232 E(ELEC)=88.353 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2443.388 E(kin)=6309.327 temperature=445.145 | | Etotal =-8752.714 grad(E)=33.643 E(BOND)=2110.365 E(ANGL)=1767.381 | | E(DIHE)=2270.119 E(IMPR)=299.455 E(VDW )=182.924 E(ELEC)=-15411.721 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2428.036 E(kin)=6384.488 temperature=450.448 | | Etotal =-8812.524 grad(E)=33.495 E(BOND)=2069.011 E(ANGL)=1780.796 | | E(DIHE)=2279.453 E(IMPR)=316.412 E(VDW )=228.595 E(ELEC)=-15521.307 | | E(HARM)=0.000 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=23.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.841 E(kin)=44.771 temperature=3.159 | | Etotal =46.981 grad(E)=0.381 E(BOND)=42.276 E(ANGL)=29.917 | | E(DIHE)=5.816 E(IMPR)=8.859 E(VDW )=28.805 E(ELEC)=39.056 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2294.886 E(kin)=6398.723 temperature=451.452 | | Etotal =-8693.609 grad(E)=33.666 E(BOND)=2086.472 E(ANGL)=1804.370 | | E(DIHE)=2284.348 E(IMPR)=320.972 E(VDW )=255.355 E(ELEC)=-15479.131 | | E(HARM)=0.000 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=21.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.436 E(kin)=50.019 temperature=3.529 | | Etotal =140.096 grad(E)=0.359 E(BOND)=48.480 E(ANGL)=38.906 | | E(DIHE)=10.036 E(IMPR)=13.080 E(VDW )=37.025 E(ELEC)=81.253 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2376.951 E(kin)=6369.896 temperature=449.419 | | Etotal =-8746.847 grad(E)=33.593 E(BOND)=2051.207 E(ANGL)=1801.143 | | E(DIHE)=2268.148 E(IMPR)=287.341 E(VDW )=306.336 E(ELEC)=-15487.543 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=17.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.888 E(kin)=6371.245 temperature=449.514 | | Etotal =-8755.133 grad(E)=33.586 E(BOND)=2070.078 E(ANGL)=1789.456 | | E(DIHE)=2268.553 E(IMPR)=303.032 E(VDW )=192.380 E(ELEC)=-15412.922 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=22.329 | | 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)=32.685 E(kin)=35.641 temperature=2.515 | | Etotal =44.903 grad(E)=0.291 E(BOND)=42.338 E(ANGL)=32.626 | | E(DIHE)=7.935 E(IMPR)=11.584 E(VDW )=59.034 E(ELEC)=51.053 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=3.597 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2317.137 E(kin)=6391.854 temperature=450.968 | | Etotal =-8708.990 grad(E)=33.646 E(BOND)=2082.374 E(ANGL)=1800.641 | | E(DIHE)=2280.399 E(IMPR)=316.487 E(VDW )=239.611 E(ELEC)=-15462.579 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=22.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.017 E(kin)=48.328 temperature=3.410 | | Etotal =126.230 grad(E)=0.345 E(BOND)=47.553 E(ANGL)=37.988 | | E(DIHE)=11.750 E(IMPR)=14.907 E(VDW )=51.410 E(ELEC)=80.156 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=4.794 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.06532 0.04704 -0.03028 ang. mom. [amu A/ps] :-136414.41624 111741.65880 -28954.65723 kin. ener. [Kcal/mol] : 2.10151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-2579.466 E(kin)=6038.591 temperature=426.044 | | Etotal =-8618.057 grad(E)=33.249 E(BOND)=2011.423 E(ANGL)=1854.781 | | E(DIHE)=2268.148 E(IMPR)=402.277 E(VDW )=306.336 E(ELEC)=-15487.543 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=17.067 | | 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 571184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2976.998 E(kin)=6012.802 temperature=424.224 | | Etotal =-8989.800 grad(E)=32.824 E(BOND)=1988.543 E(ANGL)=1742.451 | | E(DIHE)=2280.924 E(IMPR)=351.055 E(VDW )=271.631 E(ELEC)=-15666.572 | | E(HARM)=0.000 E(CDIH)=8.634 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.872 E(kin)=6072.597 temperature=428.443 | | Etotal =-8878.469 grad(E)=32.653 E(BOND)=2006.072 E(ANGL)=1734.243 | | E(DIHE)=2280.801 E(IMPR)=359.281 E(VDW )=245.466 E(ELEC)=-15544.681 | | E(HARM)=0.000 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=29.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.420 E(kin)=34.076 temperature=2.404 | | Etotal =116.305 grad(E)=0.289 E(BOND)=42.359 E(ANGL)=32.074 | | E(DIHE)=6.957 E(IMPR)=19.140 E(VDW )=25.082 E(ELEC)=65.451 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3084.369 E(kin)=6076.596 temperature=428.725 | | Etotal =-9160.964 grad(E)=32.149 E(BOND)=1963.649 E(ANGL)=1633.640 | | E(DIHE)=2278.583 E(IMPR)=322.642 E(VDW )=401.060 E(ELEC)=-15788.457 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=20.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3055.046 E(kin)=6037.446 temperature=425.963 | | Etotal =-9092.492 grad(E)=32.289 E(BOND)=1987.109 E(ANGL)=1693.473 | | E(DIHE)=2286.253 E(IMPR)=330.890 E(VDW )=316.503 E(ELEC)=-15737.359 | | E(HARM)=0.000 E(CDIH)=11.539 E(NCS )=0.000 E(NOE )=19.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.115 E(kin)=46.212 temperature=3.260 | | Etotal =43.337 grad(E)=0.283 E(BOND)=38.709 E(ANGL)=26.782 | | E(DIHE)=4.964 E(IMPR)=15.044 E(VDW )=44.306 E(ELEC)=41.838 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=3.799 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2930.459 E(kin)=6055.021 temperature=427.203 | | Etotal =-8985.480 grad(E)=32.471 E(BOND)=1996.591 E(ANGL)=1713.858 | | E(DIHE)=2283.527 E(IMPR)=345.085 E(VDW )=280.985 E(ELEC)=-15641.020 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=24.143 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.988 E(kin)=44.241 temperature=3.121 | | Etotal =138.398 grad(E)=0.339 E(BOND)=41.668 E(ANGL)=35.897 | | E(DIHE)=6.630 E(IMPR)=22.312 E(VDW )=50.573 E(ELEC)=110.898 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=8.267 | | 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 573276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3144.436 E(kin)=6033.911 temperature=425.714 | | Etotal =-9178.347 grad(E)=32.015 E(BOND)=1955.511 E(ANGL)=1621.103 | | E(DIHE)=2269.312 E(IMPR)=343.112 E(VDW )=291.430 E(ELEC)=-15702.268 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=32.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3113.433 E(kin)=6029.904 temperature=425.431 | | Etotal =-9143.337 grad(E)=32.176 E(BOND)=1971.995 E(ANGL)=1678.512 | | E(DIHE)=2277.686 E(IMPR)=331.319 E(VDW )=340.705 E(ELEC)=-15778.111 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=23.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.103 E(kin)=39.522 temperature=2.788 | | Etotal =41.618 grad(E)=0.255 E(BOND)=32.609 E(ANGL)=29.737 | | E(DIHE)=7.558 E(IMPR)=7.897 E(VDW )=34.523 E(ELEC)=39.718 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=6.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2991.450 E(kin)=6046.649 temperature=426.612 | | Etotal =-9038.099 grad(E)=32.373 E(BOND)=1988.392 E(ANGL)=1702.076 | | E(DIHE)=2281.580 E(IMPR)=340.497 E(VDW )=300.892 E(ELEC)=-15686.717 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=23.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.160 E(kin)=44.336 temperature=3.128 | | Etotal =137.419 grad(E)=0.343 E(BOND)=40.575 E(ANGL)=37.834 | | E(DIHE)=7.478 E(IMPR)=19.869 E(VDW )=53.804 E(ELEC)=113.583 | | E(HARM)=0.000 E(CDIH)=3.443 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 574587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3185.835 E(kin)=6066.412 temperature=428.007 | | Etotal =-9252.247 grad(E)=31.943 E(BOND)=1958.328 E(ANGL)=1617.383 | | E(DIHE)=2281.922 E(IMPR)=333.731 E(VDW )=281.828 E(ELEC)=-15762.293 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=27.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3151.345 E(kin)=6029.973 temperature=425.436 | | Etotal =-9181.318 grad(E)=32.113 E(BOND)=1959.761 E(ANGL)=1646.647 | | E(DIHE)=2282.504 E(IMPR)=330.509 E(VDW )=271.544 E(ELEC)=-15710.789 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=27.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.153 E(kin)=25.187 temperature=1.777 | | Etotal =30.558 grad(E)=0.143 E(BOND)=27.542 E(ANGL)=23.373 | | E(DIHE)=6.135 E(IMPR)=6.316 E(VDW )=15.407 E(ELEC)=27.977 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=3.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3031.424 E(kin)=6042.480 temperature=426.318 | | Etotal =-9073.904 grad(E)=32.308 E(BOND)=1981.234 E(ANGL)=1688.219 | | E(DIHE)=2281.811 E(IMPR)=338.000 E(VDW )=293.555 E(ELEC)=-15692.735 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.025 E(kin)=41.049 temperature=2.896 | | Etotal =135.065 grad(E)=0.326 E(BOND)=39.725 E(ANGL)=42.264 | | E(DIHE)=7.177 E(IMPR)=18.021 E(VDW )=48.908 E(ELEC)=99.901 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.01875 -0.01730 0.00185 ang. mom. [amu A/ps] : 9307.83424 57954.11020-274228.50493 kin. ener. [Kcal/mol] : 0.18589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-3392.516 E(kin)=5716.464 temperature=403.317 | | Etotal =-9108.981 grad(E)=31.724 E(BOND)=1921.743 E(ANGL)=1663.742 | | E(DIHE)=2281.922 E(IMPR)=467.224 E(VDW )=281.828 E(ELEC)=-15762.293 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=27.463 | | 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 576411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3886.862 E(kin)=5656.900 temperature=399.114 | | Etotal =-9543.762 grad(E)=31.000 E(BOND)=1845.619 E(ANGL)=1591.587 | | E(DIHE)=2281.560 E(IMPR)=342.643 E(VDW )=301.255 E(ELEC)=-15944.311 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=27.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.674 E(kin)=5728.357 temperature=404.156 | | Etotal =-9439.032 grad(E)=31.234 E(BOND)=1886.360 E(ANGL)=1592.779 | | E(DIHE)=2288.028 E(IMPR)=372.573 E(VDW )=252.328 E(ELEC)=-15865.601 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=23.748 | | 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)=149.622 E(kin)=43.181 temperature=3.047 | | Etotal =120.657 grad(E)=0.258 E(BOND)=32.520 E(ANGL)=28.692 | | E(DIHE)=6.855 E(IMPR)=23.458 E(VDW )=18.297 E(ELEC)=62.651 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3909.649 E(kin)=5635.435 temperature=397.600 | | Etotal =-9545.084 grad(E)=31.070 E(BOND)=1879.719 E(ANGL)=1588.787 | | E(DIHE)=2285.955 E(IMPR)=347.726 E(VDW )=384.799 E(ELEC)=-16066.076 | | E(HARM)=0.000 E(CDIH)=15.239 E(NCS )=0.000 E(NOE )=18.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3879.323 E(kin)=5672.074 temperature=400.185 | | Etotal =-9551.397 grad(E)=31.030 E(BOND)=1865.936 E(ANGL)=1580.504 | | E(DIHE)=2288.899 E(IMPR)=332.806 E(VDW )=357.063 E(ELEC)=-16008.459 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.127 E(kin)=39.360 temperature=2.777 | | Etotal =48.071 grad(E)=0.315 E(BOND)=28.846 E(ANGL)=33.160 | | E(DIHE)=7.799 E(IMPR)=8.673 E(VDW )=43.935 E(ELEC)=70.619 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3794.999 E(kin)=5700.216 temperature=402.170 | | Etotal =-9495.214 grad(E)=31.132 E(BOND)=1876.148 E(ANGL)=1586.642 | | E(DIHE)=2288.464 E(IMPR)=352.689 E(VDW )=304.695 E(ELEC)=-15937.030 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=23.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.851 E(kin)=49.989 temperature=3.527 | | Etotal =107.661 grad(E)=0.306 E(BOND)=32.390 E(ANGL)=31.608 | | E(DIHE)=7.356 E(IMPR)=26.610 E(VDW )=62.249 E(ELEC)=97.766 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=4.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3955.166 E(kin)=5635.469 temperature=397.602 | | Etotal =-9590.635 grad(E)=31.411 E(BOND)=1860.519 E(ANGL)=1612.359 | | E(DIHE)=2271.825 E(IMPR)=358.440 E(VDW )=392.722 E(ELEC)=-16131.400 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=27.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3991.993 E(kin)=5676.071 temperature=400.467 | | Etotal =-9668.064 grad(E)=30.848 E(BOND)=1861.994 E(ANGL)=1553.203 | | E(DIHE)=2278.999 E(IMPR)=340.554 E(VDW )=365.234 E(ELEC)=-16104.083 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.143 E(kin)=52.700 temperature=3.718 | | Etotal =62.106 grad(E)=0.353 E(BOND)=29.526 E(ANGL)=39.657 | | E(DIHE)=5.963 E(IMPR)=8.390 E(VDW )=19.051 E(ELEC)=20.409 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3860.663 E(kin)=5692.167 temperature=401.602 | | Etotal =-9552.831 grad(E)=31.037 E(BOND)=1871.430 E(ANGL)=1575.495 | | E(DIHE)=2285.309 E(IMPR)=348.644 E(VDW )=324.875 E(ELEC)=-15992.714 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=23.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.034 E(kin)=52.165 temperature=3.680 | | Etotal =125.109 grad(E)=0.349 E(BOND)=32.164 E(ANGL)=37.931 | | E(DIHE)=8.236 E(IMPR)=22.984 E(VDW )=59.318 E(ELEC)=112.749 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3951.153 E(kin)=5640.034 temperature=397.924 | | Etotal =-9591.187 grad(E)=31.040 E(BOND)=1863.374 E(ANGL)=1582.623 | | E(DIHE)=2245.446 E(IMPR)=313.805 E(VDW )=422.386 E(ELEC)=-16052.944 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=26.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3986.142 E(kin)=5668.922 temperature=399.962 | | Etotal =-9655.064 grad(E)=30.872 E(BOND)=1857.842 E(ANGL)=1564.220 | | E(DIHE)=2277.974 E(IMPR)=323.286 E(VDW )=417.295 E(ELEC)=-16131.241 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=24.522 | | 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)=16.897 E(kin)=37.959 temperature=2.678 | | Etotal =42.054 grad(E)=0.345 E(BOND)=33.813 E(ANGL)=35.236 | | E(DIHE)=8.773 E(IMPR)=15.257 E(VDW )=17.407 E(ELEC)=49.505 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=3.332 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3892.033 E(kin)=5686.356 temperature=401.192 | | Etotal =-9578.389 grad(E)=30.996 E(BOND)=1868.033 E(ANGL)=1572.677 | | E(DIHE)=2283.475 E(IMPR)=342.305 E(VDW )=347.980 E(ELEC)=-16027.346 | | E(HARM)=0.000 E(CDIH)=10.780 E(NCS )=0.000 E(NOE )=23.707 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.496 E(kin)=50.025 temperature=3.529 | | Etotal =118.916 grad(E)=0.355 E(BOND)=33.111 E(ANGL)=37.594 | | E(DIHE)=8.955 E(IMPR)=23.978 E(VDW )=65.699 E(ELEC)=117.239 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.03763 0.00083 0.07137 ang. mom. [amu A/ps] : 69785.93311 -52251.12560 127768.23338 kin. ener. [Kcal/mol] : 1.84972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-4100.070 E(kin)=5352.576 temperature=377.643 | | Etotal =-9452.646 grad(E)=30.903 E(BOND)=1829.388 E(ANGL)=1629.627 | | E(DIHE)=2245.446 E(IMPR)=439.327 E(VDW )=422.386 E(ELEC)=-16052.944 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=26.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4609.622 E(kin)=5304.038 temperature=374.218 | | Etotal =-9913.660 grad(E)=29.991 E(BOND)=1781.992 E(ANGL)=1516.883 | | E(DIHE)=2283.395 E(IMPR)=327.106 E(VDW )=373.103 E(ELEC)=-16223.727 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=22.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4389.149 E(kin)=5376.453 temperature=379.328 | | Etotal =-9765.602 grad(E)=30.282 E(BOND)=1785.969 E(ANGL)=1545.387 | | E(DIHE)=2265.184 E(IMPR)=347.874 E(VDW )=367.442 E(ELEC)=-16106.453 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.202 E(kin)=41.289 temperature=2.913 | | Etotal =133.616 grad(E)=0.280 E(BOND)=42.150 E(ANGL)=39.502 | | E(DIHE)=6.906 E(IMPR)=24.193 E(VDW )=18.291 E(ELEC)=58.236 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=2.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4672.434 E(kin)=5269.619 temperature=371.790 | | Etotal =-9942.053 grad(E)=30.044 E(BOND)=1790.045 E(ANGL)=1534.731 | | E(DIHE)=2279.132 E(IMPR)=306.673 E(VDW )=326.531 E(ELEC)=-16215.959 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=29.419 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4635.051 E(kin)=5322.648 temperature=375.531 | | Etotal =-9957.699 grad(E)=29.886 E(BOND)=1763.545 E(ANGL)=1494.397 | | E(DIHE)=2291.639 E(IMPR)=326.627 E(VDW )=378.455 E(ELEC)=-16245.664 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=23.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.590 E(kin)=27.294 temperature=1.926 | | Etotal =43.943 grad(E)=0.160 E(BOND)=29.438 E(ANGL)=24.670 | | E(DIHE)=9.633 E(IMPR)=17.910 E(VDW )=34.679 E(ELEC)=54.984 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4512.100 E(kin)=5349.550 temperature=377.430 | | Etotal =-9861.650 grad(E)=30.084 E(BOND)=1774.757 E(ANGL)=1519.892 | | E(DIHE)=2278.412 E(IMPR)=337.251 E(VDW )=372.949 E(ELEC)=-16176.058 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=22.394 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.597 E(kin)=44.143 temperature=3.114 | | Etotal =138.266 grad(E)=0.302 E(BOND)=38.044 E(ANGL)=41.647 | | E(DIHE)=15.659 E(IMPR)=23.789 E(VDW )=28.265 E(ELEC)=89.734 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4717.581 E(kin)=5362.862 temperature=378.369 | | Etotal =-10080.443 grad(E)=29.537 E(BOND)=1742.425 E(ANGL)=1501.975 | | E(DIHE)=2271.453 E(IMPR)=350.257 E(VDW )=367.784 E(ELEC)=-16348.743 | | E(HARM)=0.000 E(CDIH)=15.031 E(NCS )=0.000 E(NOE )=19.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4661.512 E(kin)=5322.003 temperature=375.486 | | Etotal =-9983.515 grad(E)=29.852 E(BOND)=1761.010 E(ANGL)=1516.676 | | E(DIHE)=2273.032 E(IMPR)=332.441 E(VDW )=367.648 E(ELEC)=-16265.639 | | E(HARM)=0.000 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=22.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.170 E(kin)=34.031 temperature=2.401 | | Etotal =44.712 grad(E)=0.271 E(BOND)=25.947 E(ANGL)=31.377 | | E(DIHE)=8.313 E(IMPR)=14.323 E(VDW )=20.239 E(ELEC)=32.399 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=2.592 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4561.904 E(kin)=5340.368 temperature=376.782 | | Etotal =-9902.272 grad(E)=30.007 E(BOND)=1770.175 E(ANGL)=1518.820 | | E(DIHE)=2276.618 E(IMPR)=335.647 E(VDW )=371.182 E(ELEC)=-16205.919 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.831 E(kin)=43.055 temperature=3.038 | | Etotal =129.273 grad(E)=0.312 E(BOND)=35.090 E(ANGL)=38.559 | | E(DIHE)=13.890 E(IMPR)=21.232 E(VDW )=25.988 E(ELEC)=86.610 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=3.809 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4863.725 E(kin)=5354.970 temperature=377.812 | | Etotal =-10218.696 grad(E)=29.232 E(BOND)=1729.011 E(ANGL)=1448.407 | | E(DIHE)=2273.454 E(IMPR)=322.504 E(VDW )=457.701 E(ELEC)=-16490.671 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=31.468 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4811.928 E(kin)=5332.288 temperature=376.212 | | Etotal =-10144.216 grad(E)=29.666 E(BOND)=1743.457 E(ANGL)=1477.282 | | E(DIHE)=2269.311 E(IMPR)=343.570 E(VDW )=449.215 E(ELEC)=-16458.129 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=22.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.931 E(kin)=30.697 temperature=2.166 | | Etotal =38.887 grad(E)=0.282 E(BOND)=33.578 E(ANGL)=29.633 | | E(DIHE)=7.769 E(IMPR)=11.861 E(VDW )=42.005 E(ELEC)=36.952 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.761 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4624.410 E(kin)=5338.348 temperature=376.639 | | Etotal =-9962.758 grad(E)=29.922 E(BOND)=1763.495 E(ANGL)=1508.436 | | E(DIHE)=2274.792 E(IMPR)=337.628 E(VDW )=390.690 E(ELEC)=-16268.971 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.605 E(kin)=40.474 temperature=2.856 | | Etotal =154.556 grad(E)=0.338 E(BOND)=36.595 E(ANGL)=40.720 | | E(DIHE)=13.031 E(IMPR)=19.622 E(VDW )=45.710 E(ELEC)=133.770 | | E(HARM)=0.000 E(CDIH)=2.733 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] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.03380 0.02274 -0.02332 ang. mom. [amu A/ps] : 43662.87135 -94675.07533 247253.59377 kin. ener. [Kcal/mol] : 0.62613 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-5037.504 E(kin)=5038.439 temperature=355.480 | | Etotal =-10075.943 grad(E)=29.216 E(BOND)=1699.229 E(ANGL)=1491.941 | | E(DIHE)=2273.454 E(IMPR)=451.506 E(VDW )=457.701 E(ELEC)=-16490.671 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=31.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5461.002 E(kin)=4984.947 temperature=351.705 | | Etotal =-10445.950 grad(E)=28.696 E(BOND)=1722.501 E(ANGL)=1420.120 | | E(DIHE)=2266.431 E(IMPR)=331.262 E(VDW )=387.628 E(ELEC)=-16606.492 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=25.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5307.456 E(kin)=5011.886 temperature=353.606 | | Etotal =-10319.342 grad(E)=29.243 E(BOND)=1721.115 E(ANGL)=1466.190 | | E(DIHE)=2271.687 E(IMPR)=358.107 E(VDW )=435.875 E(ELEC)=-16603.025 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=22.349 | | 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)=135.547 E(kin)=45.020 temperature=3.176 | | Etotal =116.360 grad(E)=0.390 E(BOND)=36.760 E(ANGL)=32.826 | | E(DIHE)=8.031 E(IMPR)=26.531 E(VDW )=30.319 E(ELEC)=58.322 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=4.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5475.029 E(kin)=5011.424 temperature=353.574 | | Etotal =-10486.453 grad(E)=28.674 E(BOND)=1716.709 E(ANGL)=1398.276 | | E(DIHE)=2273.388 E(IMPR)=315.731 E(VDW )=486.700 E(ELEC)=-16711.291 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=25.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5474.566 E(kin)=4963.178 temperature=350.170 | | Etotal =-10437.743 grad(E)=29.009 E(BOND)=1699.904 E(ANGL)=1447.439 | | E(DIHE)=2273.099 E(IMPR)=333.497 E(VDW )=427.845 E(ELEC)=-16652.738 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=24.675 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.150 E(kin)=29.652 temperature=2.092 | | Etotal =30.987 grad(E)=0.260 E(BOND)=32.378 E(ANGL)=33.507 | | E(DIHE)=5.829 E(IMPR)=11.632 E(VDW )=39.640 E(ELEC)=47.529 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5391.011 E(kin)=4987.532 temperature=351.888 | | Etotal =-10378.543 grad(E)=29.126 E(BOND)=1710.510 E(ANGL)=1456.815 | | E(DIHE)=2272.393 E(IMPR)=345.802 E(VDW )=431.860 E(ELEC)=-16627.881 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=23.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.492 E(kin)=45.234 temperature=3.191 | | Etotal =103.704 grad(E)=0.351 E(BOND)=36.226 E(ANGL)=34.468 | | E(DIHE)=7.052 E(IMPR)=23.896 E(VDW )=35.516 E(ELEC)=58.720 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=5.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5652.649 E(kin)=4929.652 temperature=347.804 | | Etotal =-10582.302 grad(E)=29.049 E(BOND)=1711.779 E(ANGL)=1403.113 | | E(DIHE)=2266.142 E(IMPR)=310.332 E(VDW )=501.258 E(ELEC)=-16799.723 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=22.077 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5576.146 E(kin)=4982.234 temperature=351.514 | | Etotal =-10558.380 grad(E)=28.857 E(BOND)=1683.283 E(ANGL)=1425.247 | | E(DIHE)=2261.236 E(IMPR)=324.414 E(VDW )=446.799 E(ELEC)=-16733.850 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=25.053 | | 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)=49.874 E(kin)=36.513 temperature=2.576 | | Etotal =57.128 grad(E)=0.399 E(BOND)=29.897 E(ANGL)=34.722 | | E(DIHE)=9.239 E(IMPR)=17.066 E(VDW )=31.868 E(ELEC)=40.331 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5452.723 E(kin)=4985.766 temperature=351.763 | | Etotal =-10438.488 grad(E)=29.036 E(BOND)=1701.434 E(ANGL)=1446.292 | | E(DIHE)=2268.674 E(IMPR)=338.673 E(VDW )=436.840 E(ELEC)=-16663.204 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=24.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.860 E(kin)=42.600 temperature=3.006 | | Etotal =124.276 grad(E)=0.389 E(BOND)=36.573 E(ANGL)=37.621 | | E(DIHE)=9.448 E(IMPR)=24.071 E(VDW )=35.058 E(ELEC)=73.050 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5624.733 E(kin)=4929.926 temperature=347.824 | | Etotal =-10554.658 grad(E)=29.024 E(BOND)=1670.791 E(ANGL)=1447.589 | | E(DIHE)=2256.536 E(IMPR)=324.130 E(VDW )=554.398 E(ELEC)=-16841.839 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=27.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5611.372 E(kin)=4957.258 temperature=349.752 | | Etotal =-10568.630 grad(E)=28.796 E(BOND)=1685.874 E(ANGL)=1411.466 | | E(DIHE)=2252.003 E(IMPR)=318.766 E(VDW )=551.770 E(ELEC)=-16821.990 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=25.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.662 E(kin)=28.522 temperature=2.012 | | Etotal =31.832 grad(E)=0.203 E(BOND)=33.293 E(ANGL)=24.173 | | E(DIHE)=5.355 E(IMPR)=14.206 E(VDW )=12.581 E(ELEC)=40.965 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5492.385 E(kin)=4978.639 temperature=351.260 | | Etotal =-10471.024 grad(E)=28.976 E(BOND)=1697.544 E(ANGL)=1437.586 | | E(DIHE)=2264.506 E(IMPR)=333.696 E(VDW )=465.572 E(ELEC)=-16702.900 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=24.518 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.958 E(kin)=41.434 temperature=2.923 | | Etotal =122.525 grad(E)=0.367 E(BOND)=36.410 E(ANGL)=37.882 | | E(DIHE)=11.235 E(IMPR)=23.650 E(VDW )=58.635 E(ELEC)=95.651 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.03415 0.00540 -0.03175 ang. mom. [amu A/ps] : 168413.22858-118633.13248 -52001.94467 kin. ener. [Kcal/mol] : 0.62592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-5804.860 E(kin)=4603.838 temperature=324.817 | | Etotal =-10408.698 grad(E)=29.128 E(BOND)=1643.638 E(ANGL)=1491.051 | | E(DIHE)=2256.536 E(IMPR)=453.782 E(VDW )=554.398 E(ELEC)=-16841.839 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=27.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6270.087 E(kin)=4588.332 temperature=323.723 | | Etotal =-10858.418 grad(E)=28.251 E(BOND)=1657.954 E(ANGL)=1342.709 | | E(DIHE)=2278.775 E(IMPR)=314.005 E(VDW )=598.757 E(ELEC)=-17080.201 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=22.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6102.680 E(kin)=4663.242 temperature=329.008 | | Etotal =-10765.922 grad(E)=28.259 E(BOND)=1637.533 E(ANGL)=1359.057 | | E(DIHE)=2267.138 E(IMPR)=330.688 E(VDW )=548.179 E(ELEC)=-16944.502 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=27.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.998 E(kin)=44.479 temperature=3.138 | | Etotal =112.299 grad(E)=0.336 E(BOND)=31.183 E(ANGL)=39.180 | | E(DIHE)=5.617 E(IMPR)=24.998 E(VDW )=37.696 E(ELEC)=78.925 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.655 | | 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 584773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6387.069 E(kin)=4612.048 temperature=325.396 | | Etotal =-10999.116 grad(E)=27.909 E(BOND)=1673.719 E(ANGL)=1299.872 | | E(DIHE)=2257.421 E(IMPR)=324.320 E(VDW )=538.636 E(ELEC)=-17127.903 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=24.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6328.640 E(kin)=4621.209 temperature=326.043 | | Etotal =-10949.849 grad(E)=27.959 E(BOND)=1622.978 E(ANGL)=1325.710 | | E(DIHE)=2273.623 E(IMPR)=320.236 E(VDW )=573.285 E(ELEC)=-17099.120 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=25.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.974 E(kin)=30.218 temperature=2.132 | | Etotal =51.244 grad(E)=0.320 E(BOND)=26.748 E(ANGL)=27.305 | | E(DIHE)=7.391 E(IMPR)=7.336 E(VDW )=17.149 E(ELEC)=42.166 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=1.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6215.660 E(kin)=4642.226 temperature=327.525 | | Etotal =-10857.886 grad(E)=28.109 E(BOND)=1630.256 E(ANGL)=1342.383 | | E(DIHE)=2270.381 E(IMPR)=325.462 E(VDW )=560.732 E(ELEC)=-17021.811 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=26.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.071 E(kin)=43.445 temperature=3.065 | | Etotal =126.790 grad(E)=0.361 E(BOND)=29.948 E(ANGL)=37.661 | | E(DIHE)=7.321 E(IMPR)=19.149 E(VDW )=31.861 E(ELEC)=99.901 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6426.900 E(kin)=4635.512 temperature=327.052 | | Etotal =-11062.413 grad(E)=27.487 E(BOND)=1612.414 E(ANGL)=1298.370 | | E(DIHE)=2267.684 E(IMPR)=322.979 E(VDW )=597.052 E(ELEC)=-17198.127 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=25.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6432.246 E(kin)=4610.871 temperature=325.313 | | Etotal =-11043.117 grad(E)=27.776 E(BOND)=1606.599 E(ANGL)=1315.463 | | E(DIHE)=2269.987 E(IMPR)=310.947 E(VDW )=563.854 E(ELEC)=-17142.633 | | E(HARM)=0.000 E(CDIH)=8.926 E(NCS )=0.000 E(NOE )=23.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.507 E(kin)=35.550 temperature=2.508 | | Etotal =38.439 grad(E)=0.347 E(BOND)=31.104 E(ANGL)=26.756 | | E(DIHE)=5.907 E(IMPR)=9.786 E(VDW )=19.315 E(ELEC)=36.796 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=3.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6287.855 E(kin)=4631.774 temperature=326.788 | | Etotal =-10919.629 grad(E)=27.998 E(BOND)=1622.370 E(ANGL)=1333.410 | | E(DIHE)=2270.249 E(IMPR)=320.624 E(VDW )=561.773 E(ELEC)=-17062.085 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=25.618 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.232 E(kin)=43.567 temperature=3.074 | | Etotal =137.238 grad(E)=0.390 E(BOND)=32.323 E(ANGL)=36.677 | | E(DIHE)=6.885 E(IMPR)=17.978 E(VDW )=28.342 E(ELEC)=101.729 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6558.831 E(kin)=4646.482 temperature=327.826 | | Etotal =-11205.313 grad(E)=27.246 E(BOND)=1586.783 E(ANGL)=1267.249 | | E(DIHE)=2254.550 E(IMPR)=308.791 E(VDW )=610.729 E(ELEC)=-17272.984 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=36.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6508.394 E(kin)=4623.088 temperature=326.175 | | Etotal =-11131.482 grad(E)=27.622 E(BOND)=1599.859 E(ANGL)=1305.743 | | E(DIHE)=2265.700 E(IMPR)=311.278 E(VDW )=588.932 E(ELEC)=-17239.413 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=28.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.386 E(kin)=26.379 temperature=1.861 | | Etotal =37.904 grad(E)=0.179 E(BOND)=23.310 E(ANGL)=22.182 | | E(DIHE)=7.559 E(IMPR)=7.104 E(VDW )=17.303 E(ELEC)=37.733 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=5.339 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6342.990 E(kin)=4629.603 temperature=326.635 | | Etotal =-10972.593 grad(E)=27.904 E(BOND)=1616.742 E(ANGL)=1326.493 | | E(DIHE)=2269.112 E(IMPR)=318.287 E(VDW )=568.563 E(ELEC)=-17106.417 | | E(HARM)=0.000 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.193 E(kin)=40.145 temperature=2.832 | | Etotal =151.328 grad(E)=0.385 E(BOND)=31.850 E(ANGL)=35.714 | | E(DIHE)=7.329 E(IMPR)=16.474 E(VDW )=28.559 E(ELEC)=118.379 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.456 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.01798 -0.00421 -0.00723 ang. mom. [amu A/ps] :-285927.23392 92327.50465 4230.99093 kin. ener. [Kcal/mol] : 0.11177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-6806.897 E(kin)=4263.429 temperature=300.800 | | Etotal =-11070.326 grad(E)=27.448 E(BOND)=1558.940 E(ANGL)=1309.085 | | E(DIHE)=2254.550 E(IMPR)=429.784 E(VDW )=610.729 E(ELEC)=-17272.984 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=36.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7120.457 E(kin)=4264.617 temperature=300.884 | | Etotal =-11385.074 grad(E)=26.921 E(BOND)=1572.859 E(ANGL)=1240.683 | | E(DIHE)=2277.485 E(IMPR)=313.279 E(VDW )=555.543 E(ELEC)=-17383.317 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=30.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7013.900 E(kin)=4290.506 temperature=302.710 | | Etotal =-11304.406 grad(E)=27.173 E(BOND)=1567.635 E(ANGL)=1249.014 | | E(DIHE)=2267.470 E(IMPR)=326.035 E(VDW )=562.283 E(ELEC)=-17316.054 | | E(HARM)=0.000 E(CDIH)=9.437 E(NCS )=0.000 E(NOE )=29.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.039 E(kin)=37.400 temperature=2.639 | | Etotal =79.921 grad(E)=0.208 E(BOND)=33.411 E(ANGL)=26.232 | | E(DIHE)=6.945 E(IMPR)=23.619 E(VDW )=21.193 E(ELEC)=40.796 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=1.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7285.608 E(kin)=4279.304 temperature=301.920 | | Etotal =-11564.912 grad(E)=26.601 E(BOND)=1539.722 E(ANGL)=1203.668 | | E(DIHE)=2264.079 E(IMPR)=282.060 E(VDW )=701.898 E(ELEC)=-17592.359 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=29.379 | | 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)=-7208.038 E(kin)=4272.773 temperature=301.459 | | Etotal =-11480.810 grad(E)=26.875 E(BOND)=1553.788 E(ANGL)=1206.175 | | E(DIHE)=2277.641 E(IMPR)=294.011 E(VDW )=634.503 E(ELEC)=-17483.439 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=27.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.714 E(kin)=21.498 temperature=1.517 | | Etotal =51.361 grad(E)=0.192 E(BOND)=23.467 E(ANGL)=19.272 | | E(DIHE)=10.455 E(IMPR)=14.132 E(VDW )=34.452 E(ELEC)=69.336 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7110.969 E(kin)=4281.640 temperature=302.085 | | Etotal =-11392.608 grad(E)=27.024 E(BOND)=1560.712 E(ANGL)=1227.595 | | E(DIHE)=2272.555 E(IMPR)=310.023 E(VDW )=598.393 E(ELEC)=-17399.746 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=28.489 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.354 E(kin)=31.766 temperature=2.241 | | Etotal =110.870 grad(E)=0.249 E(BOND)=29.689 E(ANGL)=31.441 | | E(DIHE)=10.229 E(IMPR)=25.203 E(VDW )=46.065 E(ELEC)=101.195 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=2.766 | | 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 588278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7372.964 E(kin)=4239.633 temperature=299.121 | | Etotal =-11612.597 grad(E)=26.796 E(BOND)=1518.915 E(ANGL)=1266.459 | | E(DIHE)=2258.602 E(IMPR)=293.668 E(VDW )=718.316 E(ELEC)=-17707.915 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7330.642 E(kin)=4262.496 temperature=300.734 | | Etotal =-11593.138 grad(E)=26.654 E(BOND)=1546.850 E(ANGL)=1213.157 | | E(DIHE)=2270.953 E(IMPR)=289.905 E(VDW )=757.586 E(ELEC)=-17703.986 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=24.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.775 E(kin)=32.714 temperature=2.308 | | Etotal =44.470 grad(E)=0.200 E(BOND)=29.690 E(ANGL)=21.543 | | E(DIHE)=10.042 E(IMPR)=9.692 E(VDW )=40.225 E(ELEC)=71.762 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=2.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7184.193 E(kin)=4275.258 temperature=301.634 | | Etotal =-11459.452 grad(E)=26.900 E(BOND)=1556.091 E(ANGL)=1222.782 | | E(DIHE)=2272.021 E(IMPR)=303.317 E(VDW )=651.457 E(ELEC)=-17501.159 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=27.116 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.333 E(kin)=33.330 temperature=2.352 | | Etotal =133.380 grad(E)=0.292 E(BOND)=30.400 E(ANGL)=29.327 | | E(DIHE)=10.195 E(IMPR)=23.339 E(VDW )=87.095 E(ELEC)=170.625 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=3.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7408.588 E(kin)=4262.125 temperature=300.708 | | Etotal =-11670.713 grad(E)=26.443 E(BOND)=1534.984 E(ANGL)=1197.379 | | E(DIHE)=2280.258 E(IMPR)=288.290 E(VDW )=664.554 E(ELEC)=-17670.634 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=28.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7403.755 E(kin)=4257.059 temperature=300.350 | | Etotal =-11660.814 grad(E)=26.536 E(BOND)=1528.410 E(ANGL)=1199.321 | | E(DIHE)=2265.636 E(IMPR)=292.077 E(VDW )=687.402 E(ELEC)=-17664.584 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=24.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.471 E(kin)=24.526 temperature=1.730 | | Etotal =24.707 grad(E)=0.229 E(BOND)=24.965 E(ANGL)=20.018 | | E(DIHE)=6.458 E(IMPR)=13.391 E(VDW )=23.923 E(ELEC)=25.343 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.386 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7239.084 E(kin)=4270.708 temperature=301.313 | | Etotal =-11509.792 grad(E)=26.809 E(BOND)=1549.171 E(ANGL)=1216.917 | | E(DIHE)=2270.425 E(IMPR)=300.507 E(VDW )=660.444 E(ELEC)=-17542.016 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=26.546 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.549 E(kin)=32.336 temperature=2.281 | | Etotal =145.251 grad(E)=0.319 E(BOND)=31.506 E(ANGL)=29.128 | | E(DIHE)=9.799 E(IMPR)=21.842 E(VDW )=77.939 E(ELEC)=164.325 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=3.768 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.01815 0.02158 0.06767 ang. mom. [amu A/ps] : -74442.94580-153389.12900 -73815.96806 kin. ener. [Kcal/mol] : 1.52682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-7695.359 E(kin)=3872.210 temperature=273.198 | | Etotal =-11567.569 grad(E)=26.762 E(BOND)=1509.402 E(ANGL)=1235.899 | | E(DIHE)=2280.258 E(IMPR)=378.497 E(VDW )=664.554 E(ELEC)=-17670.634 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=28.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8137.196 E(kin)=3894.606 temperature=274.778 | | Etotal =-12031.802 grad(E)=25.875 E(BOND)=1481.701 E(ANGL)=1152.467 | | E(DIHE)=2269.681 E(IMPR)=262.470 E(VDW )=735.917 E(ELEC)=-17969.142 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=27.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7923.705 E(kin)=3952.154 temperature=278.838 | | Etotal =-11875.859 grad(E)=26.222 E(BOND)=1497.526 E(ANGL)=1152.194 | | E(DIHE)=2276.477 E(IMPR)=278.910 E(VDW )=709.595 E(ELEC)=-17825.162 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=28.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.984 E(kin)=29.318 temperature=2.069 | | Etotal =138.674 grad(E)=0.284 E(BOND)=20.116 E(ANGL)=36.715 | | E(DIHE)=6.793 E(IMPR)=21.866 E(VDW )=17.813 E(ELEC)=92.146 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8257.300 E(kin)=3871.600 temperature=273.155 | | Etotal =-12128.900 grad(E)=25.709 E(BOND)=1446.234 E(ANGL)=1123.744 | | E(DIHE)=2273.757 E(IMPR)=258.757 E(VDW )=745.045 E(ELEC)=-18011.537 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=28.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8177.583 E(kin)=3912.065 temperature=276.010 | | Etotal =-12089.648 grad(E)=25.788 E(BOND)=1471.808 E(ANGL)=1128.895 | | E(DIHE)=2275.701 E(IMPR)=257.148 E(VDW )=722.397 E(ELEC)=-17979.157 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=27.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.895 E(kin)=25.277 temperature=1.783 | | Etotal =58.622 grad(E)=0.156 E(BOND)=20.726 E(ANGL)=20.861 | | E(DIHE)=6.458 E(IMPR)=6.157 E(VDW )=25.875 E(ELEC)=25.471 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8050.644 E(kin)=3932.110 temperature=277.424 | | Etotal =-11982.754 grad(E)=26.005 E(BOND)=1484.667 E(ANGL)=1140.545 | | E(DIHE)=2276.089 E(IMPR)=268.029 E(VDW )=715.996 E(ELEC)=-17902.159 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=27.562 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.074 E(kin)=33.927 temperature=2.394 | | Etotal =150.864 grad(E)=0.316 E(BOND)=24.134 E(ANGL)=32.051 | | E(DIHE)=6.639 E(IMPR)=19.401 E(VDW )=23.117 E(ELEC)=102.462 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=3.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8248.698 E(kin)=3916.779 temperature=276.343 | | Etotal =-12165.477 grad(E)=25.389 E(BOND)=1437.578 E(ANGL)=1112.103 | | E(DIHE)=2269.347 E(IMPR)=244.042 E(VDW )=750.381 E(ELEC)=-18009.479 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=21.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8246.640 E(kin)=3897.273 temperature=274.966 | | Etotal =-12143.913 grad(E)=25.672 E(BOND)=1469.546 E(ANGL)=1117.376 | | E(DIHE)=2273.555 E(IMPR)=265.763 E(VDW )=781.310 E(ELEC)=-18084.512 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=25.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.378 E(kin)=28.314 temperature=1.998 | | Etotal =33.142 grad(E)=0.186 E(BOND)=20.538 E(ANGL)=18.330 | | E(DIHE)=6.810 E(IMPR)=8.794 E(VDW )=12.220 E(ELEC)=37.432 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8115.976 E(kin)=3920.498 temperature=276.605 | | Etotal =-12036.474 grad(E)=25.894 E(BOND)=1479.626 E(ANGL)=1132.822 | | E(DIHE)=2275.245 E(IMPR)=267.274 E(VDW )=737.768 E(ELEC)=-17962.944 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=26.962 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.548 E(kin)=36.115 temperature=2.548 | | Etotal =145.983 grad(E)=0.320 E(BOND)=24.077 E(ANGL)=30.268 | | E(DIHE)=6.802 E(IMPR)=16.669 E(VDW )=36.797 E(ELEC)=121.883 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=3.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8200.433 E(kin)=3926.343 temperature=277.017 | | Etotal =-12126.776 grad(E)=25.504 E(BOND)=1470.719 E(ANGL)=1133.405 | | E(DIHE)=2250.682 E(IMPR)=270.079 E(VDW )=792.023 E(ELEC)=-18073.997 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8235.210 E(kin)=3891.658 temperature=274.570 | | Etotal =-12126.868 grad(E)=25.715 E(BOND)=1467.035 E(ANGL)=1129.776 | | E(DIHE)=2266.955 E(IMPR)=270.598 E(VDW )=722.799 E(ELEC)=-18016.305 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=24.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.279 E(kin)=24.557 temperature=1.733 | | Etotal =30.734 grad(E)=0.321 E(BOND)=24.601 E(ANGL)=22.859 | | E(DIHE)=9.429 E(IMPR)=11.059 E(VDW )=28.134 E(ELEC)=27.831 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8145.785 E(kin)=3913.288 temperature=276.096 | | Etotal =-12059.072 grad(E)=25.849 E(BOND)=1476.478 E(ANGL)=1132.060 | | E(DIHE)=2273.172 E(IMPR)=268.105 E(VDW )=734.026 E(ELEC)=-17976.284 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=26.439 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.691 E(kin)=35.846 temperature=2.529 | | Etotal =133.235 grad(E)=0.330 E(BOND)=24.816 E(ANGL)=28.627 | | E(DIHE)=8.356 E(IMPR)=15.525 E(VDW )=35.432 E(ELEC)=108.945 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.01609 0.00050 -0.00023 ang. mom. [amu A/ps] :-101623.81445 16613.07338 120450.46408 kin. ener. [Kcal/mol] : 0.07361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-8478.705 E(kin)=3547.185 temperature=250.266 | | Etotal =-12025.890 grad(E)=26.030 E(BOND)=1444.680 E(ANGL)=1173.454 | | E(DIHE)=2250.682 E(IMPR)=356.955 E(VDW )=792.023 E(ELEC)=-18073.997 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8932.724 E(kin)=3594.189 temperature=253.583 | | Etotal =-12526.913 grad(E)=24.680 E(BOND)=1385.009 E(ANGL)=1037.831 | | E(DIHE)=2269.803 E(IMPR)=250.650 E(VDW )=746.602 E(ELEC)=-18253.193 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=27.423 | | 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)=-8771.245 E(kin)=3599.325 temperature=253.945 | | Etotal =-12370.571 grad(E)=25.207 E(BOND)=1412.110 E(ANGL)=1067.749 | | E(DIHE)=2268.423 E(IMPR)=270.736 E(VDW )=735.605 E(ELEC)=-18157.182 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=25.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.683 E(kin)=42.034 temperature=2.966 | | Etotal =116.700 grad(E)=0.303 E(BOND)=21.610 E(ANGL)=27.084 | | E(DIHE)=5.019 E(IMPR)=22.302 E(VDW )=23.042 E(ELEC)=45.624 | | E(HARM)=0.000 E(CDIH)=1.834 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 599312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9021.156 E(kin)=3539.200 temperature=249.703 | | Etotal =-12560.356 grad(E)=25.024 E(BOND)=1399.120 E(ANGL)=1002.717 | | E(DIHE)=2268.066 E(IMPR)=244.237 E(VDW )=819.225 E(ELEC)=-18326.903 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=28.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9002.104 E(kin)=3553.984 temperature=250.746 | | Etotal =-12556.088 grad(E)=24.836 E(BOND)=1380.651 E(ANGL)=1023.792 | | E(DIHE)=2268.824 E(IMPR)=252.052 E(VDW )=765.513 E(ELEC)=-18281.657 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.010 E(kin)=22.052 temperature=1.556 | | Etotal =25.480 grad(E)=0.224 E(BOND)=17.640 E(ANGL)=17.766 | | E(DIHE)=5.497 E(IMPR)=9.591 E(VDW )=14.810 E(ELEC)=21.215 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8886.675 E(kin)=3576.655 temperature=252.346 | | Etotal =-12463.329 grad(E)=25.022 E(BOND)=1396.381 E(ANGL)=1045.770 | | E(DIHE)=2268.623 E(IMPR)=261.394 E(VDW )=750.559 E(ELEC)=-18219.419 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=26.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.946 E(kin)=40.504 temperature=2.858 | | Etotal =125.452 grad(E)=0.325 E(BOND)=25.229 E(ANGL)=31.743 | | E(DIHE)=5.267 E(IMPR)=19.544 E(VDW )=24.470 E(ELEC)=71.689 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=2.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9111.543 E(kin)=3575.919 temperature=252.294 | | Etotal =-12687.462 grad(E)=24.658 E(BOND)=1378.874 E(ANGL)=1007.616 | | E(DIHE)=2258.857 E(IMPR)=242.467 E(VDW )=912.673 E(ELEC)=-18514.605 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=23.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9059.871 E(kin)=3555.187 temperature=250.831 | | Etotal =-12615.058 grad(E)=24.749 E(BOND)=1382.538 E(ANGL)=1013.139 | | E(DIHE)=2267.072 E(IMPR)=245.727 E(VDW )=917.247 E(ELEC)=-18471.943 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=25.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.706 E(kin)=20.738 temperature=1.463 | | Etotal =34.351 grad(E)=0.224 E(BOND)=16.438 E(ANGL)=17.797 | | E(DIHE)=4.534 E(IMPR)=6.561 E(VDW )=35.961 E(ELEC)=56.971 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=2.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8944.407 E(kin)=3569.499 temperature=251.841 | | Etotal =-12513.905 grad(E)=24.931 E(BOND)=1391.767 E(ANGL)=1034.893 | | E(DIHE)=2268.106 E(IMPR)=256.171 E(VDW )=806.122 E(ELEC)=-18303.594 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=26.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.457 E(kin)=36.599 temperature=2.582 | | Etotal =126.497 grad(E)=0.322 E(BOND)=23.600 E(ANGL)=31.843 | | E(DIHE)=5.088 E(IMPR)=17.987 E(VDW )=83.694 E(ELEC)=136.671 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=2.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9167.447 E(kin)=3560.469 temperature=251.204 | | Etotal =-12727.917 grad(E)=24.443 E(BOND)=1347.615 E(ANGL)=1032.421 | | E(DIHE)=2249.989 E(IMPR)=238.720 E(VDW )=811.775 E(ELEC)=-18433.948 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=21.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9167.987 E(kin)=3549.654 temperature=250.441 | | Etotal =-12717.641 grad(E)=24.572 E(BOND)=1374.814 E(ANGL)=1016.205 | | E(DIHE)=2252.190 E(IMPR)=242.667 E(VDW )=879.402 E(ELEC)=-18512.568 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=23.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.468 E(kin)=22.379 temperature=1.579 | | Etotal =18.976 grad(E)=0.225 E(BOND)=15.168 E(ANGL)=19.008 | | E(DIHE)=4.198 E(IMPR)=12.747 E(VDW )=30.241 E(ELEC)=23.192 | | E(HARM)=0.000 E(CDIH)=1.674 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)=-9000.302 E(kin)=3564.538 temperature=251.491 | | Etotal =-12564.839 grad(E)=24.841 E(BOND)=1387.528 E(ANGL)=1030.221 | | E(DIHE)=2264.127 E(IMPR)=252.795 E(VDW )=824.442 E(ELEC)=-18355.837 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=25.439 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.490 E(kin)=34.693 temperature=2.448 | | Etotal =140.975 grad(E)=0.338 E(BOND)=23.003 E(ANGL)=30.270 | | E(DIHE)=8.445 E(IMPR)=17.818 E(VDW )=80.554 E(ELEC)=149.438 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.00690 0.00002 0.00582 ang. mom. [amu A/ps] : -34240.12219 133800.41970 -20633.80493 kin. ener. [Kcal/mol] : 0.02315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-9474.462 E(kin)=3167.060 temperature=223.447 | | Etotal =-12641.522 grad(E)=25.066 E(BOND)=1325.075 E(ANGL)=1069.673 | | E(DIHE)=2249.989 E(IMPR)=310.403 E(VDW )=811.775 E(ELEC)=-18433.948 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=21.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9879.330 E(kin)=3251.029 temperature=229.371 | | Etotal =-13130.359 grad(E)=23.905 E(BOND)=1274.948 E(ANGL)=920.675 | | E(DIHE)=2262.486 E(IMPR)=232.209 E(VDW )=836.194 E(ELEC)=-18682.040 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=20.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9694.750 E(kin)=3240.138 temperature=228.603 | | Etotal =-12934.889 grad(E)=24.418 E(BOND)=1310.526 E(ANGL)=960.689 | | E(DIHE)=2263.115 E(IMPR)=256.061 E(VDW )=810.114 E(ELEC)=-18565.986 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=24.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.411 E(kin)=27.153 temperature=1.916 | | Etotal =121.235 grad(E)=0.325 E(BOND)=33.709 E(ANGL)=29.605 | | E(DIHE)=4.230 E(IMPR)=17.240 E(VDW )=15.093 E(ELEC)=70.002 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=2.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9886.887 E(kin)=3219.322 temperature=227.134 | | Etotal =-13106.209 grad(E)=24.114 E(BOND)=1293.188 E(ANGL)=926.667 | | E(DIHE)=2254.387 E(IMPR)=225.882 E(VDW )=906.797 E(ELEC)=-18748.080 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=24.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9892.215 E(kin)=3189.602 temperature=225.038 | | Etotal =-13081.817 grad(E)=24.049 E(BOND)=1301.211 E(ANGL)=934.351 | | E(DIHE)=2255.078 E(IMPR)=237.689 E(VDW )=928.784 E(ELEC)=-18767.244 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=22.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.686 E(kin)=23.880 temperature=1.685 | | Etotal =24.248 grad(E)=0.188 E(BOND)=24.984 E(ANGL)=12.430 | | E(DIHE)=6.064 E(IMPR)=9.913 E(VDW )=31.025 E(ELEC)=31.870 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9793.483 E(kin)=3214.870 temperature=226.820 | | Etotal =-13008.353 grad(E)=24.234 E(BOND)=1305.868 E(ANGL)=947.520 | | E(DIHE)=2259.096 E(IMPR)=246.875 E(VDW )=869.449 E(ELEC)=-18666.615 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=23.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.873 E(kin)=35.948 temperature=2.536 | | Etotal =114.193 grad(E)=0.323 E(BOND)=30.032 E(ANGL)=26.247 | | E(DIHE)=6.594 E(IMPR)=16.797 E(VDW )=64.154 E(ELEC)=114.386 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9962.315 E(kin)=3198.952 temperature=225.697 | | Etotal =-13161.267 grad(E)=23.660 E(BOND)=1271.473 E(ANGL)=904.091 | | E(DIHE)=2262.847 E(IMPR)=241.667 E(VDW )=913.660 E(ELEC)=-18783.703 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9959.728 E(kin)=3197.533 temperature=225.597 | | Etotal =-13157.260 grad(E)=23.960 E(BOND)=1292.668 E(ANGL)=921.513 | | E(DIHE)=2258.038 E(IMPR)=232.595 E(VDW )=921.268 E(ELEC)=-18813.730 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=23.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.754 E(kin)=31.339 temperature=2.211 | | Etotal =29.566 grad(E)=0.261 E(BOND)=27.545 E(ANGL)=12.771 | | E(DIHE)=9.737 E(IMPR)=9.273 E(VDW )=15.294 E(ELEC)=30.766 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=2.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9848.898 E(kin)=3209.091 temperature=226.413 | | Etotal =-13057.989 grad(E)=24.142 E(BOND)=1301.468 E(ANGL)=938.851 | | E(DIHE)=2258.743 E(IMPR)=242.115 E(VDW )=886.722 E(ELEC)=-18715.653 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=23.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.255 E(kin)=35.436 temperature=2.500 | | Etotal =117.950 grad(E)=0.330 E(BOND)=29.882 E(ANGL)=25.767 | | E(DIHE)=7.800 E(IMPR)=16.189 E(VDW )=58.468 E(ELEC)=117.677 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9960.623 E(kin)=3234.611 temperature=228.213 | | Etotal =-13195.234 grad(E)=23.788 E(BOND)=1250.806 E(ANGL)=953.314 | | E(DIHE)=2252.546 E(IMPR)=237.186 E(VDW )=906.971 E(ELEC)=-18827.791 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=26.259 | | 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)=-9950.446 E(kin)=3190.216 temperature=225.081 | | Etotal =-13140.662 grad(E)=23.931 E(BOND)=1288.840 E(ANGL)=938.868 | | E(DIHE)=2259.625 E(IMPR)=235.290 E(VDW )=883.920 E(ELEC)=-18779.052 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=26.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.126 E(kin)=22.061 temperature=1.556 | | Etotal =22.768 grad(E)=0.167 E(BOND)=26.056 E(ANGL)=13.847 | | E(DIHE)=5.452 E(IMPR)=11.783 E(VDW )=19.542 E(ELEC)=39.192 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9874.285 E(kin)=3204.372 temperature=226.080 | | Etotal =-13078.657 grad(E)=24.090 E(BOND)=1298.311 E(ANGL)=938.855 | | E(DIHE)=2258.964 E(IMPR)=240.409 E(VDW )=886.022 E(ELEC)=-18731.503 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=24.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.199 E(kin)=33.619 temperature=2.372 | | Etotal =108.836 grad(E)=0.312 E(BOND)=29.484 E(ANGL)=23.364 | | E(DIHE)=7.294 E(IMPR)=15.492 E(VDW )=51.583 E(ELEC)=107.347 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.059 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.01466 -0.01068 0.00273 ang. mom. [amu A/ps] : -60183.86357-115684.95396 78723.67898 kin. ener. [Kcal/mol] : 0.09559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-10353.376 E(kin)=2807.204 temperature=198.058 | | Etotal =-13160.579 grad(E)=23.998 E(BOND)=1232.141 E(ANGL)=990.149 | | E(DIHE)=2252.546 E(IMPR)=253.671 E(VDW )=906.971 E(ELEC)=-18827.791 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=26.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10755.911 E(kin)=2875.404 temperature=202.870 | | Etotal =-13631.315 grad(E)=22.307 E(BOND)=1189.844 E(ANGL)=856.583 | | E(DIHE)=2266.054 E(IMPR)=212.005 E(VDW )=898.298 E(ELEC)=-19082.425 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10567.737 E(kin)=2884.349 temperature=203.501 | | Etotal =-13452.086 grad(E)=22.835 E(BOND)=1224.710 E(ANGL)=876.854 | | E(DIHE)=2264.906 E(IMPR)=222.516 E(VDW )=879.439 E(ELEC)=-18951.731 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.141 E(kin)=22.949 temperature=1.619 | | Etotal =120.502 grad(E)=0.300 E(BOND)=25.717 E(ANGL)=29.562 | | E(DIHE)=4.483 E(IMPR)=9.071 E(VDW )=19.094 E(ELEC)=62.397 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=2.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10801.918 E(kin)=2812.099 temperature=198.403 | | Etotal =-13614.017 grad(E)=22.526 E(BOND)=1194.114 E(ANGL)=849.049 | | E(DIHE)=2261.255 E(IMPR)=221.981 E(VDW )=1035.319 E(ELEC)=-19207.471 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=23.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10793.768 E(kin)=2839.158 temperature=200.313 | | Etotal =-13632.926 grad(E)=22.417 E(BOND)=1205.237 E(ANGL)=843.500 | | E(DIHE)=2264.855 E(IMPR)=216.302 E(VDW )=956.606 E(ELEC)=-19147.965 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.924 E(kin)=15.525 temperature=1.095 | | Etotal =13.369 grad(E)=0.101 E(BOND)=16.652 E(ANGL)=12.875 | | E(DIHE)=6.424 E(IMPR)=8.974 E(VDW )=32.877 E(ELEC)=35.996 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=1.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10680.752 E(kin)=2861.754 temperature=201.907 | | Etotal =-13542.506 grad(E)=22.626 E(BOND)=1214.974 E(ANGL)=860.177 | | E(DIHE)=2264.880 E(IMPR)=219.409 E(VDW )=918.022 E(ELEC)=-19049.848 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=23.454 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.744 E(kin)=29.906 temperature=2.110 | | Etotal =124.601 grad(E)=0.306 E(BOND)=23.752 E(ANGL)=28.248 | | E(DIHE)=5.539 E(IMPR)=9.543 E(VDW )=47.026 E(ELEC)=110.551 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=2.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10814.784 E(kin)=2852.579 temperature=201.259 | | Etotal =-13667.363 grad(E)=22.230 E(BOND)=1214.369 E(ANGL)=830.122 | | E(DIHE)=2262.550 E(IMPR)=210.851 E(VDW )=1047.594 E(ELEC)=-19260.600 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=22.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10806.330 E(kin)=2836.918 temperature=200.155 | | Etotal =-13643.249 grad(E)=22.377 E(BOND)=1212.030 E(ANGL)=831.239 | | E(DIHE)=2262.546 E(IMPR)=217.982 E(VDW )=1040.502 E(ELEC)=-19236.129 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.535 E(kin)=14.493 temperature=1.022 | | Etotal =18.897 grad(E)=0.129 E(BOND)=17.478 E(ANGL)=13.453 | | E(DIHE)=6.212 E(IMPR)=5.746 E(VDW )=14.904 E(ELEC)=24.823 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=1.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10722.612 E(kin)=2853.475 temperature=201.323 | | Etotal =-13576.087 grad(E)=22.543 E(BOND)=1213.993 E(ANGL)=850.531 | | E(DIHE)=2264.102 E(IMPR)=218.933 E(VDW )=958.849 E(ELEC)=-19111.942 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=23.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.683 E(kin)=28.343 temperature=2.000 | | Etotal =112.804 grad(E)=0.286 E(BOND)=21.905 E(ANGL)=27.900 | | E(DIHE)=5.876 E(IMPR)=8.495 E(VDW )=69.871 E(ELEC)=126.745 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=2.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10756.203 E(kin)=2835.605 temperature=200.062 | | Etotal =-13591.808 grad(E)=22.513 E(BOND)=1204.992 E(ANGL)=886.639 | | E(DIHE)=2259.983 E(IMPR)=211.478 E(VDW )=1004.001 E(ELEC)=-19178.678 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10794.277 E(kin)=2827.228 temperature=199.471 | | Etotal =-13621.505 grad(E)=22.412 E(BOND)=1209.335 E(ANGL)=842.234 | | E(DIHE)=2262.611 E(IMPR)=216.261 E(VDW )=1020.135 E(ELEC)=-19200.443 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=21.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.658 E(kin)=13.831 temperature=0.976 | | Etotal =23.874 grad(E)=0.147 E(BOND)=17.547 E(ANGL)=14.698 | | E(DIHE)=4.671 E(IMPR)=6.561 E(VDW )=7.119 E(ELEC)=21.771 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10740.528 E(kin)=2846.913 temperature=200.860 | | Etotal =-13587.441 grad(E)=22.510 E(BOND)=1212.828 E(ANGL)=848.457 | | E(DIHE)=2263.729 E(IMPR)=218.265 E(VDW )=974.170 E(ELEC)=-19134.067 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=22.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.480 E(kin)=27.920 temperature=1.970 | | Etotal =100.363 grad(E)=0.265 E(BOND)=20.998 E(ANGL)=25.509 | | E(DIHE)=5.636 E(IMPR)=8.138 E(VDW )=66.169 E(ELEC)=116.770 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=2.338 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.00091 0.02956 -0.00907 ang. mom. [amu A/ps] : -99879.42773 131500.76137-110890.69053 kin. ener. [Kcal/mol] : 0.27183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-11139.428 E(kin)=2430.911 temperature=171.509 | | Etotal =-13570.340 grad(E)=22.590 E(BOND)=1185.463 E(ANGL)=920.324 | | E(DIHE)=2259.983 E(IMPR)=218.790 E(VDW )=1004.001 E(ELEC)=-19178.678 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11444.801 E(kin)=2513.980 temperature=177.370 | | Etotal =-13958.781 grad(E)=21.455 E(BOND)=1150.041 E(ANGL)=781.999 | | E(DIHE)=2269.992 E(IMPR)=198.474 E(VDW )=1040.992 E(ELEC)=-19424.114 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=19.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11343.878 E(kin)=2518.955 temperature=177.721 | | Etotal =-13862.833 grad(E)=21.575 E(BOND)=1148.813 E(ANGL)=801.928 | | E(DIHE)=2254.264 E(IMPR)=204.060 E(VDW )=1000.196 E(ELEC)=-19300.438 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=22.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.976 E(kin)=31.376 temperature=2.214 | | Etotal =85.324 grad(E)=0.272 E(BOND)=19.695 E(ANGL)=27.604 | | E(DIHE)=7.421 E(IMPR)=7.858 E(VDW )=22.634 E(ELEC)=66.136 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11581.158 E(kin)=2483.188 temperature=175.198 | | Etotal =-14064.345 grad(E)=21.342 E(BOND)=1138.827 E(ANGL)=766.921 | | E(DIHE)=2258.748 E(IMPR)=209.923 E(VDW )=1061.188 E(ELEC)=-19533.861 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=24.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11522.852 E(kin)=2496.496 temperature=176.137 | | Etotal =-14019.348 grad(E)=21.246 E(BOND)=1136.645 E(ANGL)=770.047 | | E(DIHE)=2261.301 E(IMPR)=204.638 E(VDW )=1058.052 E(ELEC)=-19479.072 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=22.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.101 E(kin)=19.431 temperature=1.371 | | Etotal =38.009 grad(E)=0.173 E(BOND)=23.925 E(ANGL)=10.934 | | E(DIHE)=7.699 E(IMPR)=7.506 E(VDW )=8.007 E(ELEC)=34.245 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11433.365 E(kin)=2507.725 temperature=176.929 | | Etotal =-13941.090 grad(E)=21.411 E(BOND)=1142.729 E(ANGL)=785.987 | | E(DIHE)=2257.783 E(IMPR)=204.349 E(VDW )=1029.124 E(ELEC)=-19389.755 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=22.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.750 E(kin)=28.409 temperature=2.004 | | Etotal =102.405 grad(E)=0.281 E(BOND)=22.741 E(ANGL)=26.360 | | E(DIHE)=8.340 E(IMPR)=7.689 E(VDW )=33.541 E(ELEC)=103.687 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11623.833 E(kin)=2486.554 temperature=175.435 | | Etotal =-14110.387 grad(E)=20.977 E(BOND)=1086.353 E(ANGL)=772.081 | | E(DIHE)=2251.339 E(IMPR)=205.642 E(VDW )=1044.201 E(ELEC)=-19498.112 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=21.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11615.793 E(kin)=2485.650 temperature=175.371 | | Etotal =-14101.443 grad(E)=21.041 E(BOND)=1122.218 E(ANGL)=766.780 | | E(DIHE)=2261.487 E(IMPR)=199.145 E(VDW )=1050.807 E(ELEC)=-19530.421 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=21.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.949 E(kin)=20.770 temperature=1.465 | | Etotal =18.456 grad(E)=0.126 E(BOND)=20.409 E(ANGL)=15.068 | | E(DIHE)=5.822 E(IMPR)=5.266 E(VDW )=6.446 E(ELEC)=15.834 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=1.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11494.174 E(kin)=2500.367 temperature=176.410 | | Etotal =-13994.541 grad(E)=21.287 E(BOND)=1135.892 E(ANGL)=779.585 | | E(DIHE)=2259.017 E(IMPR)=202.615 E(VDW )=1036.351 E(ELEC)=-19436.644 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=21.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.756 E(kin)=28.110 temperature=1.983 | | Etotal =113.219 grad(E)=0.297 E(BOND)=24.023 E(ANGL)=24.918 | | E(DIHE)=7.792 E(IMPR)=7.394 E(VDW )=29.468 E(ELEC)=107.926 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=2.205 | | 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 613738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11620.060 E(kin)=2473.218 temperature=174.494 | | Etotal =-14093.279 grad(E)=20.974 E(BOND)=1104.033 E(ANGL)=814.472 | | E(DIHE)=2257.917 E(IMPR)=198.501 E(VDW )=1063.147 E(ELEC)=-19561.167 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=25.298 | | 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)=-11624.214 E(kin)=2479.439 temperature=174.933 | | Etotal =-14103.653 grad(E)=21.004 E(BOND)=1120.351 E(ANGL)=772.793 | | E(DIHE)=2256.674 E(IMPR)=199.579 E(VDW )=1016.522 E(ELEC)=-19499.015 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=23.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.496 E(kin)=17.733 temperature=1.251 | | Etotal =17.439 grad(E)=0.122 E(BOND)=13.995 E(ANGL)=18.798 | | E(DIHE)=3.796 E(IMPR)=6.336 E(VDW )=21.919 E(ELEC)=34.147 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=2.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11526.684 E(kin)=2495.135 temperature=176.041 | | Etotal =-14021.819 grad(E)=21.216 E(BOND)=1132.007 E(ANGL)=777.887 | | E(DIHE)=2258.432 E(IMPR)=201.856 E(VDW )=1031.394 E(ELEC)=-19452.237 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=22.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.733 E(kin)=27.447 temperature=1.937 | | Etotal =109.189 grad(E)=0.292 E(BOND)=22.958 E(ANGL)=23.721 | | E(DIHE)=7.083 E(IMPR)=7.265 E(VDW )=29.070 E(ELEC)=98.777 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=2.462 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.00925 0.03527 -0.00747 ang. mom. [amu A/ps] : 82267.98545 -54269.06427 48063.14423 kin. ener. [Kcal/mol] : 0.39352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-11929.920 E(kin)=2132.856 temperature=150.480 | | Etotal =-14062.776 grad(E)=21.157 E(BOND)=1094.909 E(ANGL)=846.855 | | E(DIHE)=2257.917 E(IMPR)=205.746 E(VDW )=1063.147 E(ELEC)=-19561.167 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=25.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12346.411 E(kin)=2132.343 temperature=150.444 | | Etotal =-14478.753 grad(E)=19.941 E(BOND)=1059.687 E(ANGL)=693.651 | | E(DIHE)=2253.144 E(IMPR)=181.053 E(VDW )=1073.525 E(ELEC)=-19763.629 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=17.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12191.351 E(kin)=2176.825 temperature=153.583 | | Etotal =-14368.175 grad(E)=20.085 E(BOND)=1075.369 E(ANGL)=716.210 | | E(DIHE)=2254.315 E(IMPR)=192.615 E(VDW )=1023.509 E(ELEC)=-19654.650 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=20.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.729 E(kin)=31.840 temperature=2.246 | | Etotal =117.368 grad(E)=0.394 E(BOND)=27.894 E(ANGL)=37.022 | | E(DIHE)=3.220 E(IMPR)=8.660 E(VDW )=32.745 E(ELEC)=66.286 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12416.168 E(kin)=2115.409 temperature=149.250 | | Etotal =-14531.577 grad(E)=19.858 E(BOND)=1075.608 E(ANGL)=702.775 | | E(DIHE)=2250.604 E(IMPR)=186.473 E(VDW )=1120.772 E(ELEC)=-19896.183 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=20.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12387.490 E(kin)=2134.240 temperature=150.578 | | Etotal =-14521.730 grad(E)=19.653 E(BOND)=1056.590 E(ANGL)=680.973 | | E(DIHE)=2253.603 E(IMPR)=180.839 E(VDW )=1105.778 E(ELEC)=-19825.649 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=20.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.932 E(kin)=15.169 temperature=1.070 | | Etotal =20.733 grad(E)=0.151 E(BOND)=21.761 E(ANGL)=10.721 | | E(DIHE)=3.327 E(IMPR)=5.304 E(VDW )=21.759 E(ELEC)=34.277 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12289.420 E(kin)=2155.532 temperature=152.080 | | Etotal =-14444.952 grad(E)=19.869 E(BOND)=1065.980 E(ANGL)=698.591 | | E(DIHE)=2253.959 E(IMPR)=186.727 E(VDW )=1064.644 E(ELEC)=-19740.150 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=20.523 | | E(COUP)=0.000 E(CARB)=0.000 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)=138.296 E(kin)=32.792 temperature=2.314 | | Etotal =114.005 grad(E)=0.368 E(BOND)=26.721 E(ANGL)=32.453 | | E(DIHE)=3.293 E(IMPR)=9.286 E(VDW )=49.648 E(ELEC)=100.471 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=2.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12414.075 E(kin)=2116.725 temperature=149.342 | | Etotal =-14530.801 grad(E)=19.438 E(BOND)=1095.427 E(ANGL)=695.292 | | E(DIHE)=2262.476 E(IMPR)=167.769 E(VDW )=1150.400 E(ELEC)=-19926.309 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=18.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12409.356 E(kin)=2125.222 temperature=149.942 | | Etotal =-14534.577 grad(E)=19.592 E(BOND)=1058.552 E(ANGL)=681.637 | | E(DIHE)=2258.536 E(IMPR)=176.961 E(VDW )=1160.725 E(ELEC)=-19896.494 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=21.280 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.681 E(kin)=16.194 temperature=1.143 | | Etotal =18.116 grad(E)=0.152 E(BOND)=26.778 E(ANGL)=10.891 | | E(DIHE)=3.332 E(IMPR)=6.973 E(VDW )=15.980 E(ELEC)=19.640 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=2.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12329.399 E(kin)=2145.429 temperature=151.368 | | Etotal =-14474.827 grad(E)=19.777 E(BOND)=1063.504 E(ANGL)=692.940 | | E(DIHE)=2255.485 E(IMPR)=183.472 E(VDW )=1096.671 E(ELEC)=-19792.264 | | E(HARM)=0.000 E(CDIH)=4.591 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.432 E(kin)=31.756 temperature=2.241 | | Etotal =102.758 grad(E)=0.339 E(BOND)=26.968 E(ANGL)=28.382 | | E(DIHE)=3.948 E(IMPR)=9.741 E(VDW )=61.481 E(ELEC)=110.861 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.546 | | 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 620181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12419.324 E(kin)=2119.409 temperature=149.532 | | Etotal =-14538.732 grad(E)=19.720 E(BOND)=1086.408 E(ANGL)=705.194 | | E(DIHE)=2255.420 E(IMPR)=174.802 E(VDW )=1042.724 E(ELEC)=-19830.049 | | E(HARM)=0.000 E(CDIH)=5.984 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12422.679 E(kin)=2127.165 temperature=150.079 | | Etotal =-14549.844 grad(E)=19.539 E(BOND)=1054.347 E(ANGL)=694.371 | | E(DIHE)=2257.417 E(IMPR)=175.778 E(VDW )=1091.976 E(ELEC)=-19849.627 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.516 E(kin)=15.421 temperature=1.088 | | Etotal =20.221 grad(E)=0.124 E(BOND)=27.279 E(ANGL)=13.393 | | E(DIHE)=4.801 E(IMPR)=5.403 E(VDW )=24.220 E(ELEC)=30.026 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12352.719 E(kin)=2140.863 temperature=151.045 | | Etotal =-14493.582 grad(E)=19.717 E(BOND)=1061.214 E(ANGL)=693.298 | | E(DIHE)=2255.968 E(IMPR)=181.548 E(VDW )=1095.497 E(ELEC)=-19806.605 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=20.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.964 E(kin)=29.637 temperature=2.091 | | Etotal =95.272 grad(E)=0.317 E(BOND)=27.335 E(ANGL)=25.483 | | E(DIHE)=4.260 E(IMPR)=9.464 E(VDW )=54.641 E(ELEC)=100.299 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=2.679 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.03799 -0.01503 0.01020 ang. mom. [amu A/ps] : -47759.06869 -64590.64974 52957.81676 kin. ener. [Kcal/mol] : 0.50386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-12707.813 E(kin)=1797.770 temperature=126.839 | | Etotal =-14505.583 grad(E)=19.930 E(BOND)=1086.408 E(ANGL)=734.275 | | E(DIHE)=2255.420 E(IMPR)=178.871 E(VDW )=1042.724 E(ELEC)=-19830.049 | | E(HARM)=0.000 E(CDIH)=5.984 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 | ------------------------------------------------------------------------------- NBONDS: found 621366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13128.020 E(kin)=1816.655 temperature=128.171 | | Etotal =-14944.675 grad(E)=18.155 E(BOND)=996.146 E(ANGL)=597.286 | | E(DIHE)=2268.290 E(IMPR)=160.279 E(VDW )=1175.569 E(ELEC)=-20168.049 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=20.818 | | 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)=-12972.900 E(kin)=1822.863 temperature=128.609 | | Etotal =-14795.763 grad(E)=18.699 E(BOND)=989.735 E(ANGL)=642.448 | | E(DIHE)=2263.319 E(IMPR)=173.179 E(VDW )=1092.211 E(ELEC)=-19982.109 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.079 E(kin)=27.462 temperature=1.938 | | Etotal =107.870 grad(E)=0.379 E(BOND)=28.489 E(ANGL)=25.740 | | E(DIHE)=5.181 E(IMPR)=8.622 E(VDW )=39.097 E(ELEC)=109.800 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=1.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13190.472 E(kin)=1767.276 temperature=124.688 | | Etotal =-14957.749 grad(E)=18.078 E(BOND)=995.210 E(ANGL)=630.455 | | E(DIHE)=2254.288 E(IMPR)=158.070 E(VDW )=1188.108 E(ELEC)=-20208.515 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=20.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13186.804 E(kin)=1778.156 temperature=125.455 | | Etotal =-14964.960 grad(E)=18.183 E(BOND)=968.920 E(ANGL)=606.065 | | E(DIHE)=2264.280 E(IMPR)=161.001 E(VDW )=1238.303 E(ELEC)=-20228.079 | | E(HARM)=0.000 E(CDIH)=4.086 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.684 E(kin)=17.528 temperature=1.237 | | Etotal =13.807 grad(E)=0.195 E(BOND)=24.579 E(ANGL)=12.561 | | E(DIHE)=4.401 E(IMPR)=4.477 E(VDW )=33.794 E(ELEC)=43.571 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13079.852 E(kin)=1800.509 temperature=127.032 | | Etotal =-14880.361 grad(E)=18.441 E(BOND)=979.327 E(ANGL)=624.257 | | E(DIHE)=2263.799 E(IMPR)=167.090 E(VDW )=1165.257 E(ELEC)=-20105.094 | | E(HARM)=0.000 E(CDIH)=4.231 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.098 E(kin)=32.100 temperature=2.265 | | Etotal =114.325 grad(E)=0.397 E(BOND)=28.569 E(ANGL)=27.223 | | E(DIHE)=4.831 E(IMPR)=9.180 E(VDW )=81.676 E(ELEC)=148.669 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=2.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13215.520 E(kin)=1763.305 temperature=124.407 | | Etotal =-14978.826 grad(E)=18.291 E(BOND)=964.697 E(ANGL)=626.815 | | E(DIHE)=2257.442 E(IMPR)=157.624 E(VDW )=1172.417 E(ELEC)=-20179.170 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=16.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13216.704 E(kin)=1775.122 temperature=125.241 | | Etotal =-14991.826 grad(E)=18.096 E(BOND)=964.954 E(ANGL)=598.701 | | E(DIHE)=2256.738 E(IMPR)=162.945 E(VDW )=1155.585 E(ELEC)=-20154.197 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=19.296 | | 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)=12.736 E(kin)=12.959 temperature=0.914 | | Etotal =14.143 grad(E)=0.163 E(BOND)=24.535 E(ANGL)=13.741 | | E(DIHE)=2.625 E(IMPR)=4.877 E(VDW )=13.290 E(ELEC)=23.684 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13125.469 E(kin)=1792.047 temperature=126.435 | | Etotal =-14917.516 grad(E)=18.326 E(BOND)=974.536 E(ANGL)=615.738 | | E(DIHE)=2261.446 E(IMPR)=165.708 E(VDW )=1162.033 E(ELEC)=-20121.461 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=20.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.244 E(kin)=29.768 temperature=2.100 | | Etotal =107.430 grad(E)=0.374 E(BOND)=28.119 E(ANGL)=26.498 | | E(DIHE)=5.379 E(IMPR)=8.242 E(VDW )=67.283 E(ELEC)=124.330 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13228.763 E(kin)=1782.092 temperature=125.733 | | Etotal =-15010.854 grad(E)=17.929 E(BOND)=969.748 E(ANGL)=630.620 | | E(DIHE)=2249.018 E(IMPR)=159.626 E(VDW )=1116.593 E(ELEC)=-20159.285 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=19.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13231.342 E(kin)=1773.472 temperature=125.125 | | Etotal =-15004.814 grad(E)=18.067 E(BOND)=959.284 E(ANGL)=610.490 | | E(DIHE)=2254.097 E(IMPR)=165.429 E(VDW )=1129.150 E(ELEC)=-20148.115 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=21.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.256 E(kin)=11.473 temperature=0.809 | | Etotal =10.730 grad(E)=0.114 E(BOND)=21.934 E(ANGL)=16.023 | | E(DIHE)=5.002 E(IMPR)=7.148 E(VDW )=29.041 E(ELEC)=30.109 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13151.937 E(kin)=1787.403 temperature=126.108 | | Etotal =-14939.341 grad(E)=18.261 E(BOND)=970.723 E(ANGL)=614.426 | | E(DIHE)=2259.608 E(IMPR)=165.638 E(VDW )=1153.812 E(ELEC)=-20128.125 | | E(HARM)=0.000 E(CDIH)=4.087 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.401 E(kin)=27.608 temperature=1.948 | | Etotal =100.566 grad(E)=0.348 E(BOND)=27.512 E(ANGL)=24.412 | | E(DIHE)=6.171 E(IMPR)=7.983 E(VDW )=61.716 E(ELEC)=109.331 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.00431 0.00730 -0.01141 ang. mom. [amu A/ps] : 218508.32883 29558.47110 77787.49308 kin. ener. [Kcal/mol] : 0.05741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-13578.609 E(kin)=1410.451 temperature=99.512 | | Etotal =-14989.060 grad(E)=18.049 E(BOND)=969.748 E(ANGL)=652.414 | | E(DIHE)=2249.018 E(IMPR)=159.626 E(VDW )=1116.593 E(ELEC)=-20159.285 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=19.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13927.627 E(kin)=1454.220 temperature=102.600 | | Etotal =-15381.847 grad(E)=16.322 E(BOND)=882.633 E(ANGL)=532.903 | | E(DIHE)=2253.971 E(IMPR)=143.048 E(VDW )=1231.553 E(ELEC)=-20448.045 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=18.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13787.862 E(kin)=1460.603 temperature=103.051 | | Etotal =-15248.465 grad(E)=16.756 E(BOND)=900.175 E(ANGL)=561.720 | | E(DIHE)=2250.586 E(IMPR)=150.858 E(VDW )=1149.086 E(ELEC)=-20284.794 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=20.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.840 E(kin)=21.059 temperature=1.486 | | Etotal =89.167 grad(E)=0.352 E(BOND)=27.134 E(ANGL)=25.953 | | E(DIHE)=3.107 E(IMPR)=4.641 E(VDW )=37.323 E(ELEC)=92.065 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14016.975 E(kin)=1416.109 temperature=99.911 | | Etotal =-15433.084 grad(E)=15.936 E(BOND)=899.941 E(ANGL)=511.992 | | E(DIHE)=2247.779 E(IMPR)=139.227 E(VDW )=1268.996 E(ELEC)=-20523.294 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13995.916 E(kin)=1427.048 temperature=100.683 | | Etotal =-15422.964 grad(E)=16.174 E(BOND)=878.799 E(ANGL)=519.501 | | E(DIHE)=2253.006 E(IMPR)=142.378 E(VDW )=1264.161 E(ELEC)=-20505.086 | | E(HARM)=0.000 E(CDIH)=3.542 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.008 E(kin)=17.224 temperature=1.215 | | Etotal =22.695 grad(E)=0.238 E(BOND)=26.490 E(ANGL)=11.332 | | E(DIHE)=3.821 E(IMPR)=5.391 E(VDW )=9.332 E(ELEC)=26.551 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13891.889 E(kin)=1443.826 temperature=101.867 | | Etotal =-15335.714 grad(E)=16.465 E(BOND)=889.487 E(ANGL)=540.610 | | E(DIHE)=2251.796 E(IMPR)=146.618 E(VDW )=1206.624 E(ELEC)=-20394.940 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=20.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.249 E(kin)=25.526 temperature=1.801 | | Etotal =108.836 grad(E)=0.418 E(BOND)=28.865 E(ANGL)=29.096 | | E(DIHE)=3.687 E(IMPR)=6.578 E(VDW )=63.644 E(ELEC)=129.316 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14016.796 E(kin)=1431.008 temperature=100.963 | | Etotal =-15447.804 grad(E)=15.909 E(BOND)=898.587 E(ANGL)=522.112 | | E(DIHE)=2256.457 E(IMPR)=139.381 E(VDW )=1268.590 E(ELEC)=-20556.561 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=20.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14022.244 E(kin)=1417.791 temperature=100.030 | | Etotal =-15440.036 grad(E)=16.100 E(BOND)=876.954 E(ANGL)=522.112 | | E(DIHE)=2254.742 E(IMPR)=140.303 E(VDW )=1284.203 E(ELEC)=-20541.224 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=19.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.981 E(kin)=12.902 temperature=0.910 | | Etotal =14.497 grad(E)=0.183 E(BOND)=25.242 E(ANGL)=11.307 | | E(DIHE)=3.743 E(IMPR)=5.343 E(VDW )=17.424 E(ELEC)=31.939 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13935.341 E(kin)=1435.147 temperature=101.255 | | Etotal =-15370.488 grad(E)=16.343 E(BOND)=885.310 E(ANGL)=534.444 | | E(DIHE)=2252.778 E(IMPR)=144.513 E(VDW )=1232.483 E(ELEC)=-20443.702 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=20.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.502 E(kin)=25.308 temperature=1.786 | | Etotal =101.909 grad(E)=0.397 E(BOND)=28.333 E(ANGL)=26.135 | | E(DIHE)=3.957 E(IMPR)=6.872 E(VDW )=64.335 E(ELEC)=127.451 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14003.561 E(kin)=1409.610 temperature=99.453 | | Etotal =-15413.170 grad(E)=16.235 E(BOND)=902.819 E(ANGL)=548.079 | | E(DIHE)=2249.837 E(IMPR)=144.720 E(VDW )=1265.937 E(ELEC)=-20548.046 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14010.433 E(kin)=1415.412 temperature=99.862 | | Etotal =-15425.845 grad(E)=16.160 E(BOND)=878.080 E(ANGL)=530.375 | | E(DIHE)=2255.194 E(IMPR)=143.084 E(VDW )=1245.486 E(ELEC)=-20502.295 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=20.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.017 E(kin)=9.499 temperature=0.670 | | Etotal =9.776 grad(E)=0.145 E(BOND)=23.258 E(ANGL)=9.152 | | E(DIHE)=3.773 E(IMPR)=5.402 E(VDW )=7.673 E(ELEC)=23.934 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=0.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13954.114 E(kin)=1430.214 temperature=100.907 | | Etotal =-15384.327 grad(E)=16.297 E(BOND)=883.502 E(ANGL)=533.427 | | E(DIHE)=2253.382 E(IMPR)=144.156 E(VDW )=1235.734 E(ELEC)=-20458.350 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=20.285 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.143 E(kin)=23.999 temperature=1.693 | | Etotal =91.583 grad(E)=0.360 E(BOND)=27.333 E(ANGL)=23.159 | | E(DIHE)=4.049 E(IMPR)=6.565 E(VDW )=56.131 E(ELEC)=113.885 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.00076 -0.02090 0.00364 ang. mom. [amu A/ps] : 22907.36303-131786.29331 12651.82641 kin. ener. [Kcal/mol] : 0.12807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-14355.778 E(kin)=1057.393 temperature=74.603 | | Etotal =-15413.170 grad(E)=16.235 E(BOND)=902.819 E(ANGL)=548.079 | | E(DIHE)=2249.837 E(IMPR)=144.720 E(VDW )=1265.937 E(ELEC)=-20548.046 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14746.761 E(kin)=1070.806 temperature=75.549 | | Etotal =-15817.567 grad(E)=14.198 E(BOND)=828.945 E(ANGL)=453.510 | | E(DIHE)=2257.717 E(IMPR)=120.118 E(VDW )=1318.682 E(ELEC)=-20818.467 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=18.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14601.035 E(kin)=1110.671 temperature=78.362 | | Etotal =-15711.706 grad(E)=14.531 E(BOND)=813.876 E(ANGL)=471.103 | | E(DIHE)=2257.223 E(IMPR)=125.586 E(VDW )=1274.559 E(ELEC)=-20675.720 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=18.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.653 E(kin)=28.081 temperature=1.981 | | Etotal =105.706 grad(E)=0.518 E(BOND)=27.992 E(ANGL)=22.517 | | E(DIHE)=1.506 E(IMPR)=6.941 E(VDW )=20.895 E(ELEC)=93.572 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=0.721 | | 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 628607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14786.235 E(kin)=1068.875 temperature=75.413 | | Etotal =-15855.110 grad(E)=13.818 E(BOND)=830.060 E(ANGL)=420.864 | | E(DIHE)=2249.366 E(IMPR)=123.041 E(VDW )=1365.638 E(ELEC)=-20867.477 | | E(HARM)=0.000 E(CDIH)=2.612 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14777.089 E(kin)=1067.509 temperature=75.316 | | Etotal =-15844.598 grad(E)=13.968 E(BOND)=801.953 E(ANGL)=437.264 | | E(DIHE)=2255.748 E(IMPR)=118.531 E(VDW )=1356.339 E(ELEC)=-20837.067 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=20.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.030 E(kin)=11.187 temperature=0.789 | | Etotal =13.940 grad(E)=0.159 E(BOND)=25.709 E(ANGL)=14.640 | | E(DIHE)=4.419 E(IMPR)=3.559 E(VDW )=11.580 E(ELEC)=26.543 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.153 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14689.062 E(kin)=1089.090 temperature=76.839 | | Etotal =-15778.152 grad(E)=14.249 E(BOND)=807.914 E(ANGL)=454.183 | | E(DIHE)=2256.485 E(IMPR)=122.059 E(VDW )=1315.449 E(ELEC)=-20756.393 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=19.286 | | E(COUP)=0.000 E(CARB)=0.000 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)=124.911 E(kin)=30.374 temperature=2.143 | | Etotal =100.494 grad(E)=0.475 E(BOND)=27.528 E(ANGL)=25.435 | | E(DIHE)=3.383 E(IMPR)=6.547 E(VDW )=44.242 E(ELEC)=106.011 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=1.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14794.242 E(kin)=1085.010 temperature=76.551 | | Etotal =-15879.252 grad(E)=13.672 E(BOND)=801.649 E(ANGL)=430.306 | | E(DIHE)=2248.234 E(IMPR)=119.806 E(VDW )=1346.816 E(ELEC)=-20847.606 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14797.761 E(kin)=1064.411 temperature=75.098 | | Etotal =-15862.173 grad(E)=13.882 E(BOND)=796.930 E(ANGL)=435.231 | | E(DIHE)=2247.631 E(IMPR)=121.514 E(VDW )=1349.383 E(ELEC)=-20834.511 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=18.936 | | 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)=5.228 E(kin)=8.583 temperature=0.606 | | Etotal =8.665 grad(E)=0.127 E(BOND)=24.746 E(ANGL)=6.829 | | E(DIHE)=3.629 E(IMPR)=3.707 E(VDW )=6.462 E(ELEC)=24.156 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=0.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14725.295 E(kin)=1080.864 temperature=76.259 | | Etotal =-15806.159 grad(E)=14.127 E(BOND)=804.253 E(ANGL)=447.866 | | E(DIHE)=2253.534 E(IMPR)=121.877 E(VDW )=1326.760 E(ELEC)=-20782.433 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=19.169 | | E(COUP)=0.000 E(CARB)=0.000 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)=114.178 E(kin)=27.838 temperature=1.964 | | Etotal =91.250 grad(E)=0.431 E(BOND)=27.132 E(ANGL)=22.949 | | E(DIHE)=5.426 E(IMPR)=5.764 E(VDW )=39.683 E(ELEC)=95.094 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14781.223 E(kin)=1048.050 temperature=73.944 | | Etotal =-15829.272 grad(E)=13.874 E(BOND)=819.003 E(ANGL)=458.315 | | E(DIHE)=2246.444 E(IMPR)=122.361 E(VDW )=1348.511 E(ELEC)=-20843.034 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=15.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14800.145 E(kin)=1060.563 temperature=74.826 | | Etotal =-15860.708 grad(E)=13.876 E(BOND)=801.684 E(ANGL)=448.066 | | E(DIHE)=2246.944 E(IMPR)=119.450 E(VDW )=1348.307 E(ELEC)=-20847.149 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=19.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.121 E(kin)=9.738 temperature=0.687 | | Etotal =13.232 grad(E)=0.108 E(BOND)=21.391 E(ANGL)=8.997 | | E(DIHE)=2.240 E(IMPR)=3.800 E(VDW )=5.914 E(ELEC)=22.383 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14744.008 E(kin)=1075.788 temperature=75.901 | | Etotal =-15819.796 grad(E)=14.064 E(BOND)=803.611 E(ANGL)=447.916 | | E(DIHE)=2251.886 E(IMPR)=121.270 E(VDW )=1332.147 E(ELEC)=-20798.612 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=19.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.102 E(kin)=26.119 temperature=1.843 | | Etotal =82.744 grad(E)=0.393 E(BOND)=25.841 E(ANGL)=20.377 | | E(DIHE)=5.610 E(IMPR)=5.444 E(VDW )=35.733 E(ELEC)=87.708 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.409 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : -0.00059 -0.00106 -0.00078 ang. mom. [amu A/ps] : 43954.18575 -68497.03140 -18159.31491 kin. ener. [Kcal/mol] : 0.00059 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-15125.798 E(kin)=703.474 temperature=49.633 | | Etotal =-15829.272 grad(E)=13.874 E(BOND)=819.003 E(ANGL)=458.315 | | E(DIHE)=2246.444 E(IMPR)=122.361 E(VDW )=1348.511 E(ELEC)=-20843.034 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=15.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15524.732 E(kin)=726.498 temperature=51.257 | | Etotal =-16251.230 grad(E)=11.323 E(BOND)=714.958 E(ANGL)=347.703 | | E(DIHE)=2243.918 E(IMPR)=97.574 E(VDW )=1325.630 E(ELEC)=-21002.131 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=18.752 | | 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)=-15373.483 E(kin)=757.517 temperature=53.446 | | Etotal =-16131.000 grad(E)=11.918 E(BOND)=729.224 E(ANGL)=383.048 | | E(DIHE)=2243.152 E(IMPR)=104.930 E(VDW )=1305.149 E(ELEC)=-20917.817 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=18.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.638 E(kin)=25.996 temperature=1.834 | | Etotal =104.274 grad(E)=0.566 E(BOND)=24.972 E(ANGL)=23.584 | | E(DIHE)=1.971 E(IMPR)=5.914 E(VDW )=19.362 E(ELEC)=53.983 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15565.706 E(kin)=718.260 temperature=50.676 | | Etotal =-16283.966 grad(E)=11.130 E(BOND)=737.630 E(ANGL)=333.685 | | E(DIHE)=2241.976 E(IMPR)=97.242 E(VDW )=1416.782 E(ELEC)=-21130.101 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=17.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15549.906 E(kin)=713.394 temperature=50.332 | | Etotal =-16263.299 grad(E)=11.270 E(BOND)=713.935 E(ANGL)=351.249 | | E(DIHE)=2243.666 E(IMPR)=100.175 E(VDW )=1384.522 E(ELEC)=-21076.648 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=17.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.760 E(kin)=7.964 temperature=0.562 | | Etotal =14.212 grad(E)=0.190 E(BOND)=19.886 E(ANGL)=7.611 | | E(DIHE)=2.602 E(IMPR)=2.383 E(VDW )=32.139 E(ELEC)=44.310 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=0.833 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15461.694 E(kin)=735.456 temperature=51.889 | | Etotal =-16197.150 grad(E)=11.594 E(BOND)=721.580 E(ANGL)=367.149 | | E(DIHE)=2243.409 E(IMPR)=102.552 E(VDW )=1344.835 E(ELEC)=-20997.233 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=17.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.523 E(kin)=29.263 temperature=2.065 | | Etotal =99.566 grad(E)=0.532 E(BOND)=23.832 E(ANGL)=23.661 | | E(DIHE)=2.322 E(IMPR)=5.097 E(VDW )=47.738 E(ELEC)=93.518 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15568.598 E(kin)=707.905 temperature=49.945 | | Etotal =-16276.503 grad(E)=11.148 E(BOND)=732.769 E(ANGL)=366.065 | | E(DIHE)=2246.086 E(IMPR)=99.764 E(VDW )=1379.127 E(ELEC)=-21119.691 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=17.066 | | 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)=-15569.814 E(kin)=708.806 temperature=50.009 | | Etotal =-16278.620 grad(E)=11.189 E(BOND)=714.137 E(ANGL)=353.557 | | E(DIHE)=2247.493 E(IMPR)=99.471 E(VDW )=1392.627 E(ELEC)=-21106.372 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=17.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.294 E(kin)=6.390 temperature=0.451 | | Etotal =6.178 grad(E)=0.118 E(BOND)=20.400 E(ANGL)=7.414 | | E(DIHE)=2.176 E(IMPR)=2.518 E(VDW )=9.265 E(ELEC)=23.849 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=0.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15497.734 E(kin)=726.572 temperature=51.262 | | Etotal =-16224.306 grad(E)=11.459 E(BOND)=719.099 E(ANGL)=362.618 | | E(DIHE)=2244.770 E(IMPR)=101.525 E(VDW )=1360.766 E(ELEC)=-21033.612 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=17.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.735 E(kin)=27.246 temperature=1.922 | | Etotal =89.981 grad(E)=0.479 E(BOND)=23.015 E(ANGL)=20.800 | | E(DIHE)=2.980 E(IMPR)=4.641 E(VDW )=45.337 E(ELEC)=93.097 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=1.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15538.321 E(kin)=696.240 temperature=49.122 | | Etotal =-16234.560 grad(E)=11.655 E(BOND)=751.999 E(ANGL)=378.030 | | E(DIHE)=2233.462 E(IMPR)=106.651 E(VDW )=1374.273 E(ELEC)=-21099.798 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=18.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15555.458 E(kin)=705.016 temperature=49.741 | | Etotal =-16260.474 grad(E)=11.242 E(BOND)=714.910 E(ANGL)=363.402 | | E(DIHE)=2241.744 E(IMPR)=101.506 E(VDW )=1376.981 E(ELEC)=-21078.897 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=17.242 | | 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)=9.844 E(kin)=6.603 temperature=0.466 | | Etotal =12.299 grad(E)=0.140 E(BOND)=19.083 E(ANGL)=6.678 | | E(DIHE)=3.381 E(IMPR)=3.597 E(VDW )=5.123 E(ELEC)=18.829 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=0.876 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15512.165 E(kin)=721.183 temperature=50.882 | | Etotal =-16233.348 grad(E)=11.405 E(BOND)=718.052 E(ANGL)=362.814 | | E(DIHE)=2244.014 E(IMPR)=101.520 E(VDW )=1364.820 E(ELEC)=-21044.933 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=17.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.738 E(kin)=25.588 temperature=1.805 | | Etotal =79.722 grad(E)=0.431 E(BOND)=22.172 E(ANGL)=18.323 | | E(DIHE)=3.352 E(IMPR)=4.403 E(VDW )=39.968 E(ELEC)=83.507 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=1.278 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 velocity [A/ps] : 0.00465 -0.00334 -0.00668 ang. mom. [amu A/ps] : -31883.14544 15110.10724 51534.33566 kin. ener. [Kcal/mol] : 0.02200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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)=-15873.898 E(kin)=360.663 temperature=25.446 | | Etotal =-16234.560 grad(E)=11.655 E(BOND)=751.999 E(ANGL)=378.030 | | E(DIHE)=2233.462 E(IMPR)=106.651 E(VDW )=1374.273 E(ELEC)=-21099.798 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=18.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16272.776 E(kin)=364.948 temperature=25.748 | | Etotal =-16637.724 grad(E)=8.118 E(BOND)=654.336 E(ANGL)=289.784 | | E(DIHE)=2234.734 E(IMPR)=84.149 E(VDW )=1379.750 E(ELEC)=-21300.185 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=17.174 | | 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)=-16131.544 E(kin)=402.708 temperature=28.412 | | Etotal =-16534.252 grad(E)=8.755 E(BOND)=644.870 E(ANGL)=307.727 | | E(DIHE)=2235.813 E(IMPR)=89.923 E(VDW )=1350.283 E(ELEC)=-21182.399 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=17.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.254 E(kin)=28.030 temperature=1.978 | | Etotal =96.762 grad(E)=0.745 E(BOND)=22.957 E(ANGL)=18.580 | | E(DIHE)=1.375 E(IMPR)=4.679 E(VDW )=15.477 E(ELEC)=69.972 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16320.708 E(kin)=356.889 temperature=25.180 | | Etotal =-16677.597 grad(E)=7.583 E(BOND)=642.486 E(ANGL)=269.042 | | E(DIHE)=2231.114 E(IMPR)=80.204 E(VDW )=1465.597 E(ELEC)=-21385.744 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=17.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16302.432 E(kin)=359.808 temperature=25.386 | | Etotal =-16662.240 grad(E)=7.876 E(BOND)=631.000 E(ANGL)=282.663 | | E(DIHE)=2234.676 E(IMPR)=82.945 E(VDW )=1435.245 E(ELEC)=-21348.011 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=17.205 | | 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)=13.055 E(kin)=6.840 temperature=0.483 | | Etotal =12.728 grad(E)=0.256 E(BOND)=19.328 E(ANGL)=6.846 | | E(DIHE)=1.536 E(IMPR)=1.798 E(VDW )=24.343 E(ELEC)=36.119 | | E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=0.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16216.988 E(kin)=381.258 temperature=26.899 | | Etotal =-16598.246 grad(E)=8.316 E(BOND)=637.935 E(ANGL)=295.195 | | E(DIHE)=2235.245 E(IMPR)=86.434 E(VDW )=1392.764 E(ELEC)=-21265.205 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.898 E(kin)=29.603 temperature=2.089 | | Etotal =94.115 grad(E)=0.709 E(BOND)=22.325 E(ANGL)=18.791 | | E(DIHE)=1.565 E(IMPR)=4.973 E(VDW )=47.124 E(ELEC)=99.786 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=0.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16317.366 E(kin)=357.664 temperature=25.234 | | Etotal =-16675.031 grad(E)=7.729 E(BOND)=628.893 E(ANGL)=274.514 | | E(DIHE)=2239.416 E(IMPR)=78.801 E(VDW )=1426.047 E(ELEC)=-21341.722 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=16.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16319.199 E(kin)=354.056 temperature=24.980 | | Etotal =-16673.255 grad(E)=7.790 E(BOND)=626.805 E(ANGL)=276.180 | | E(DIHE)=2237.186 E(IMPR)=82.526 E(VDW )=1440.778 E(ELEC)=-21355.483 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=16.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.448 E(kin)=4.278 temperature=0.302 | | Etotal =4.477 grad(E)=0.145 E(BOND)=16.663 E(ANGL)=5.781 | | E(DIHE)=2.591 E(IMPR)=1.768 E(VDW )=16.874 E(ELEC)=21.945 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=0.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16251.058 E(kin)=372.191 temperature=26.259 | | Etotal =-16623.249 grad(E)=8.140 E(BOND)=634.225 E(ANGL)=288.857 | | E(DIHE)=2235.892 E(IMPR)=85.131 E(VDW )=1408.769 E(ELEC)=-21295.298 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=17.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.848 E(kin)=27.473 temperature=1.938 | | Etotal =84.629 grad(E)=0.636 E(BOND)=21.268 E(ANGL)=18.080 | | E(DIHE)=2.170 E(IMPR)=4.574 E(VDW )=45.691 E(ELEC)=92.789 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=0.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16289.262 E(kin)=342.619 temperature=24.173 | | Etotal =-16631.881 grad(E)=8.128 E(BOND)=649.943 E(ANGL)=298.844 | | E(DIHE)=2238.321 E(IMPR)=84.186 E(VDW )=1430.538 E(ELEC)=-21351.116 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=14.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16305.428 E(kin)=350.647 temperature=24.739 | | Etotal =-16656.075 grad(E)=7.860 E(BOND)=630.807 E(ANGL)=284.579 | | E(DIHE)=2238.915 E(IMPR)=81.101 E(VDW )=1420.593 E(ELEC)=-21330.501 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=16.187 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.927 E(kin)=3.333 temperature=0.235 | | Etotal =9.545 grad(E)=0.119 E(BOND)=14.350 E(ANGL)=5.498 | | E(DIHE)=1.461 E(IMPR)=2.059 E(VDW )=5.873 E(ELEC)=15.419 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=0.638 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16264.651 E(kin)=366.805 temperature=25.879 | | Etotal =-16631.456 grad(E)=8.070 E(BOND)=633.371 E(ANGL)=287.787 | | E(DIHE)=2236.647 E(IMPR)=84.124 E(VDW )=1411.725 E(ELEC)=-21304.098 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=16.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.081 E(kin)=25.610 temperature=1.807 | | Etotal =74.809 grad(E)=0.567 E(BOND)=19.823 E(ANGL)=16.005 | | E(DIHE)=2.404 E(IMPR)=4.450 E(VDW )=40.007 E(ELEC)=82.153 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=0.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.96706 11.35763 22.70350 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= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16631.881 grad(E)=8.128 E(BOND)=649.943 E(ANGL)=298.844 | | E(DIHE)=2238.321 E(IMPR)=84.186 E(VDW )=1430.538 E(ELEC)=-21351.116 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=14.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16639.860 grad(E)=7.832 E(BOND)=646.083 E(ANGL)=295.228 | | E(DIHE)=2238.265 E(IMPR)=83.405 E(VDW )=1430.440 E(ELEC)=-21350.661 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=14.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16698.275 grad(E)=5.420 E(BOND)=616.273 E(ANGL)=269.063 | | E(DIHE)=2237.801 E(IMPR)=78.304 E(VDW )=1429.651 E(ELEC)=-21346.564 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=14.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16742.820 grad(E)=4.607 E(BOND)=583.890 E(ANGL)=251.010 | | E(DIHE)=2237.109 E(IMPR)=78.252 E(VDW )=1428.614 E(ELEC)=-21338.699 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=14.758 | | E(COUP)=0.000 E(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 =-16756.901 grad(E)=7.471 E(BOND)=561.783 E(ANGL)=244.655 | | E(DIHE)=2236.971 E(IMPR)=91.372 E(VDW )=1427.048 E(ELEC)=-21335.811 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=14.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16765.026 grad(E)=4.320 E(BOND)=568.098 E(ANGL)=246.423 | | E(DIHE)=2237.001 E(IMPR)=75.715 E(VDW )=1427.592 E(ELEC)=-21336.898 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=14.813 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.354 grad(E)=2.329 E(BOND)=554.988 E(ANGL)=239.099 | | E(DIHE)=2237.286 E(IMPR)=70.193 E(VDW )=1426.103 E(ELEC)=-21337.163 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=14.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16797.535 grad(E)=2.604 E(BOND)=552.413 E(ANGL)=236.864 | | E(DIHE)=2237.522 E(IMPR)=70.528 E(VDW )=1425.252 E(ELEC)=-21337.343 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=14.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.862 grad(E)=3.575 E(BOND)=548.444 E(ANGL)=233.351 | | E(DIHE)=2237.890 E(IMPR)=72.253 E(VDW )=1423.217 E(ELEC)=-21339.208 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=15.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16807.293 grad(E)=2.919 E(BOND)=548.835 E(ANGL)=233.766 | | E(DIHE)=2237.819 E(IMPR)=70.419 E(VDW )=1423.558 E(ELEC)=-21338.884 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=15.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16819.289 grad(E)=2.126 E(BOND)=545.719 E(ANGL)=230.826 | | E(DIHE)=2237.982 E(IMPR)=68.559 E(VDW )=1421.185 E(ELEC)=-21340.758 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=15.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.955 grad(E)=2.618 E(BOND)=545.526 E(ANGL)=230.380 | | E(DIHE)=2238.041 E(IMPR)=69.687 E(VDW )=1420.515 E(ELEC)=-21341.315 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=15.183 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.339 grad(E)=1.912 E(BOND)=542.997 E(ANGL)=226.761 | | E(DIHE)=2238.179 E(IMPR)=67.467 E(VDW )=1417.196 E(ELEC)=-21343.259 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=15.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16834.805 grad(E)=2.517 E(BOND)=543.065 E(ANGL)=225.923 | | E(DIHE)=2238.279 E(IMPR)=68.900 E(VDW )=1415.785 E(ELEC)=-21344.142 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=15.350 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16842.192 grad(E)=3.687 E(BOND)=543.734 E(ANGL)=223.087 | | E(DIHE)=2239.027 E(IMPR)=72.127 E(VDW )=1411.256 E(ELEC)=-21348.996 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=15.450 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16844.195 grad(E)=2.394 E(BOND)=542.707 E(ANGL)=223.503 | | E(DIHE)=2238.774 E(IMPR)=68.188 E(VDW )=1412.603 E(ELEC)=-21347.470 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=15.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.267 grad(E)=1.795 E(BOND)=543.225 E(ANGL)=221.115 | | E(DIHE)=2238.905 E(IMPR)=65.908 E(VDW )=1409.632 E(ELEC)=-21352.561 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=15.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16858.874 grad(E)=2.567 E(BOND)=545.356 E(ANGL)=220.494 | | E(DIHE)=2239.066 E(IMPR)=67.209 E(VDW )=1407.706 E(ELEC)=-21356.249 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=15.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16870.244 grad(E)=3.526 E(BOND)=548.446 E(ANGL)=220.202 | | E(DIHE)=2239.056 E(IMPR)=69.707 E(VDW )=1403.010 E(ELEC)=-21368.063 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=15.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16870.852 grad(E)=2.840 E(BOND)=547.338 E(ANGL)=219.824 | | E(DIHE)=2239.032 E(IMPR)=67.661 E(VDW )=1403.776 E(ELEC)=-21365.898 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=15.351 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16879.039 grad(E)=3.184 E(BOND)=550.987 E(ANGL)=220.230 | | E(DIHE)=2238.691 E(IMPR)=69.085 E(VDW )=1400.305 E(ELEC)=-21375.606 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=15.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16879.951 grad(E)=2.320 E(BOND)=549.503 E(ANGL)=219.822 | | E(DIHE)=2238.761 E(IMPR)=66.891 E(VDW )=1401.053 E(ELEC)=-21373.276 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=15.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.992 grad(E)=1.411 E(BOND)=550.384 E(ANGL)=218.574 | | E(DIHE)=2238.317 E(IMPR)=65.339 E(VDW )=1399.281 E(ELEC)=-21377.120 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=15.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.941 grad(E)=1.766 E(BOND)=551.679 E(ANGL)=218.390 | | E(DIHE)=2238.134 E(IMPR)=66.078 E(VDW )=1398.527 E(ELEC)=-21378.963 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=15.357 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16893.774 grad(E)=2.091 E(BOND)=551.548 E(ANGL)=216.999 | | E(DIHE)=2238.113 E(IMPR)=66.111 E(VDW )=1396.961 E(ELEC)=-21380.703 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=15.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.799 grad(E)=1.947 E(BOND)=551.489 E(ANGL)=217.050 | | E(DIHE)=2238.113 E(IMPR)=65.879 E(VDW )=1397.059 E(ELEC)=-21380.587 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=15.368 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16899.440 grad(E)=1.527 E(BOND)=550.625 E(ANGL)=216.132 | | E(DIHE)=2238.010 E(IMPR)=64.974 E(VDW )=1395.577 E(ELEC)=-21381.944 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=15.355 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16899.590 grad(E)=1.782 E(BOND)=550.655 E(ANGL)=216.078 | | E(DIHE)=2237.998 E(IMPR)=65.379 E(VDW )=1395.317 E(ELEC)=-21382.202 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=15.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.426 grad(E)=1.361 E(BOND)=548.722 E(ANGL)=216.000 | | E(DIHE)=2237.682 E(IMPR)=64.589 E(VDW )=1393.839 E(ELEC)=-21384.416 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=15.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16907.809 grad(E)=1.947 E(BOND)=548.312 E(ANGL)=216.656 | | E(DIHE)=2237.488 E(IMPR)=65.584 E(VDW )=1392.946 E(ELEC)=-21385.950 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=15.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16911.682 grad(E)=2.748 E(BOND)=547.011 E(ANGL)=218.310 | | E(DIHE)=2236.944 E(IMPR)=67.435 E(VDW )=1391.146 E(ELEC)=-21389.588 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=15.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16913.184 grad(E)=1.668 E(BOND)=546.926 E(ANGL)=217.434 | | E(DIHE)=2237.118 E(IMPR)=64.896 E(VDW )=1391.691 E(ELEC)=-21388.336 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=15.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16918.089 grad(E)=1.109 E(BOND)=545.694 E(ANGL)=217.169 | | E(DIHE)=2236.837 E(IMPR)=64.098 E(VDW )=1390.892 E(ELEC)=-21389.755 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=15.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16918.399 grad(E)=1.363 E(BOND)=545.716 E(ANGL)=217.311 | | E(DIHE)=2236.751 E(IMPR)=64.417 E(VDW )=1390.670 E(ELEC)=-21390.210 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=15.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16922.251 grad(E)=1.462 E(BOND)=544.772 E(ANGL)=216.397 | | E(DIHE)=2236.805 E(IMPR)=64.157 E(VDW )=1390.239 E(ELEC)=-21391.490 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=15.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.295 grad(E)=1.627 E(BOND)=544.736 E(ANGL)=216.340 | | E(DIHE)=2236.814 E(IMPR)=64.398 E(VDW )=1390.197 E(ELEC)=-21391.640 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=15.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16926.127 grad(E)=1.813 E(BOND)=544.422 E(ANGL)=215.318 | | E(DIHE)=2236.943 E(IMPR)=64.722 E(VDW )=1390.219 E(ELEC)=-21394.612 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=15.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16926.128 grad(E)=1.784 E(BOND)=544.416 E(ANGL)=215.327 | | E(DIHE)=2236.941 E(IMPR)=64.675 E(VDW )=1390.217 E(ELEC)=-21394.564 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=15.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.018 grad(E)=1.118 E(BOND)=544.990 E(ANGL)=214.845 | | E(DIHE)=2236.841 E(IMPR)=63.770 E(VDW )=1390.622 E(ELEC)=-21399.021 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=15.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.419 grad(E)=1.387 E(BOND)=545.576 E(ANGL)=214.896 | | E(DIHE)=2236.813 E(IMPR)=64.206 E(VDW )=1390.826 E(ELEC)=-21400.707 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=15.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16935.458 grad(E)=1.339 E(BOND)=546.208 E(ANGL)=214.913 | | E(DIHE)=2236.453 E(IMPR)=64.342 E(VDW )=1391.574 E(ELEC)=-21406.017 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=15.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.767 grad(E)=1.753 E(BOND)=546.732 E(ANGL)=215.105 | | E(DIHE)=2236.331 E(IMPR)=65.014 E(VDW )=1391.882 E(ELEC)=-21407.940 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=15.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.179 grad(E)=1.657 E(BOND)=548.544 E(ANGL)=215.436 | | E(DIHE)=2236.079 E(IMPR)=65.029 E(VDW )=1393.277 E(ELEC)=-21414.761 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=15.354 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16939.345 grad(E)=1.327 E(BOND)=548.073 E(ANGL)=215.281 | | E(DIHE)=2236.121 E(IMPR)=64.532 E(VDW )=1393.010 E(ELEC)=-21413.557 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=15.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.379 grad(E)=0.997 E(BOND)=547.869 E(ANGL)=214.446 | | E(DIHE)=2236.198 E(IMPR)=64.318 E(VDW )=1393.740 E(ELEC)=-21416.136 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=15.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.321 grad(E)=1.474 E(BOND)=548.236 E(ANGL)=213.999 | | E(DIHE)=2236.293 E(IMPR)=65.036 E(VDW )=1394.492 E(ELEC)=-21418.567 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=15.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16945.970 grad(E)=1.775 E(BOND)=549.216 E(ANGL)=213.326 | | E(DIHE)=2236.131 E(IMPR)=65.366 E(VDW )=1396.422 E(ELEC)=-21423.629 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=15.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16946.302 grad(E)=1.279 E(BOND)=548.779 E(ANGL)=213.376 | | E(DIHE)=2236.166 E(IMPR)=64.635 E(VDW )=1395.916 E(ELEC)=-21422.368 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=15.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16949.293 grad(E)=0.967 E(BOND)=549.145 E(ANGL)=213.333 | | E(DIHE)=2235.945 E(IMPR)=64.059 E(VDW )=1397.173 E(ELEC)=-21426.154 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=15.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.664 grad(E)=1.300 E(BOND)=549.630 E(ANGL)=213.490 | | E(DIHE)=2235.848 E(IMPR)=64.347 E(VDW )=1397.830 E(ELEC)=-21428.027 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=15.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16951.685 grad(E)=2.040 E(BOND)=550.638 E(ANGL)=214.333 | | E(DIHE)=2235.627 E(IMPR)=64.749 E(VDW )=1399.768 E(ELEC)=-21433.997 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=15.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16952.067 grad(E)=1.414 E(BOND)=550.187 E(ANGL)=213.978 | | E(DIHE)=2235.679 E(IMPR)=63.993 E(VDW )=1399.195 E(ELEC)=-21432.300 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=15.423 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.966 grad(E)=1.052 E(BOND)=549.765 E(ANGL)=214.027 | | E(DIHE)=2235.627 E(IMPR)=63.310 E(VDW )=1400.486 E(ELEC)=-21435.299 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=15.376 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16955.094 grad(E)=1.275 E(BOND)=549.786 E(ANGL)=214.123 | | E(DIHE)=2235.624 E(IMPR)=63.508 E(VDW )=1400.838 E(ELEC)=-21436.074 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=15.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16958.211 grad(E)=0.913 E(BOND)=548.164 E(ANGL)=213.458 | | E(DIHE)=2235.632 E(IMPR)=62.919 E(VDW )=1402.155 E(ELEC)=-21437.523 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=15.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.469 grad(E)=1.162 E(BOND)=547.819 E(ANGL)=213.375 | | E(DIHE)=2235.652 E(IMPR)=63.124 E(VDW )=1402.688 E(ELEC)=-21438.071 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=15.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16960.023 grad(E)=1.770 E(BOND)=546.176 E(ANGL)=212.839 | | E(DIHE)=2235.655 E(IMPR)=64.148 E(VDW )=1404.231 E(ELEC)=-21439.921 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=15.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16960.400 grad(E)=1.179 E(BOND)=546.530 E(ANGL)=212.897 | | E(DIHE)=2235.650 E(IMPR)=63.264 E(VDW )=1403.742 E(ELEC)=-21439.357 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=15.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16962.536 grad(E)=0.843 E(BOND)=545.573 E(ANGL)=212.753 | | E(DIHE)=2235.486 E(IMPR)=63.029 E(VDW )=1404.805 E(ELEC)=-21441.027 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=15.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16962.560 grad(E)=0.934 E(BOND)=545.524 E(ANGL)=212.771 | | E(DIHE)=2235.469 E(IMPR)=63.120 E(VDW )=1404.937 E(ELEC)=-21441.225 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=15.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.465 grad(E)=0.737 E(BOND)=545.682 E(ANGL)=212.719 | | E(DIHE)=2235.369 E(IMPR)=62.959 E(VDW )=1405.665 E(ELEC)=-21443.702 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=15.169 | | E(COUP)=0.000 E(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 =-16964.891 grad(E)=1.074 E(BOND)=546.067 E(ANGL)=212.862 | | E(DIHE)=2235.303 E(IMPR)=63.342 E(VDW )=1406.236 E(ELEC)=-21445.549 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=15.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16966.657 grad(E)=1.435 E(BOND)=546.844 E(ANGL)=212.659 | | E(DIHE)=2235.207 E(IMPR)=63.907 E(VDW )=1407.446 E(ELEC)=-21449.635 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=15.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16966.767 grad(E)=1.137 E(BOND)=546.611 E(ANGL)=212.644 | | E(DIHE)=2235.223 E(IMPR)=63.493 E(VDW )=1407.199 E(ELEC)=-21448.838 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=15.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.123 grad(E)=0.810 E(BOND)=546.706 E(ANGL)=211.888 | | E(DIHE)=2235.082 E(IMPR)=63.201 E(VDW )=1408.158 E(ELEC)=-21451.136 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=15.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.288 grad(E)=1.015 E(BOND)=546.913 E(ANGL)=211.747 | | E(DIHE)=2235.038 E(IMPR)=63.420 E(VDW )=1408.509 E(ELEC)=-21451.923 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=15.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16970.665 grad(E)=1.447 E(BOND)=547.281 E(ANGL)=211.013 | | E(DIHE)=2234.994 E(IMPR)=63.832 E(VDW )=1409.672 E(ELEC)=-21454.514 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=15.313 | | E(COUP)=0.000 E(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 =-16970.806 grad(E)=1.086 E(BOND)=547.111 E(ANGL)=211.128 | | E(DIHE)=2235.001 E(IMPR)=63.429 E(VDW )=1409.390 E(ELEC)=-21453.909 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=15.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.639 grad(E)=0.757 E(BOND)=547.494 E(ANGL)=210.735 | | E(DIHE)=2235.020 E(IMPR)=62.992 E(VDW )=1410.326 E(ELEC)=-21456.246 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16972.722 grad(E)=0.913 E(BOND)=547.702 E(ANGL)=210.694 | | E(DIHE)=2235.028 E(IMPR)=63.089 E(VDW )=1410.583 E(ELEC)=-21456.857 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=15.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.373 grad(E)=0.882 E(BOND)=548.487 E(ANGL)=210.647 | | E(DIHE)=2235.021 E(IMPR)=63.065 E(VDW )=1411.482 E(ELEC)=-21460.091 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=15.338 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.473 grad(E)=1.120 E(BOND)=548.832 E(ANGL)=210.699 | | E(DIHE)=2235.022 E(IMPR)=63.292 E(VDW )=1411.777 E(ELEC)=-21461.103 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=15.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16975.842 grad(E)=1.177 E(BOND)=549.933 E(ANGL)=210.822 | | E(DIHE)=2235.010 E(IMPR)=63.451 E(VDW )=1413.041 E(ELEC)=-21465.092 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=15.303 | | E(COUP)=0.000 E(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 =-16975.911 grad(E)=0.946 E(BOND)=549.679 E(ANGL)=210.761 | | E(DIHE)=2235.011 E(IMPR)=63.214 E(VDW )=1412.806 E(ELEC)=-21464.378 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=15.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.390 grad(E)=0.641 E(BOND)=549.557 E(ANGL)=210.495 | | E(DIHE)=2234.975 E(IMPR)=62.943 E(VDW )=1413.597 E(ELEC)=-21465.943 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=15.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.770 grad(E)=0.865 E(BOND)=549.684 E(ANGL)=210.418 | | E(DIHE)=2234.958 E(IMPR)=63.136 E(VDW )=1414.277 E(ELEC)=-21467.233 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=15.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.589 grad(E)=0.769 E(BOND)=548.698 E(ANGL)=209.937 | | E(DIHE)=2234.773 E(IMPR)=63.071 E(VDW )=1415.516 E(ELEC)=-21468.508 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=15.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.642 grad(E)=0.906 E(BOND)=548.586 E(ANGL)=209.900 | | E(DIHE)=2234.741 E(IMPR)=63.207 E(VDW )=1415.777 E(ELEC)=-21468.764 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=15.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.538 grad(E)=1.540 E(BOND)=547.838 E(ANGL)=209.889 | | E(DIHE)=2234.698 E(IMPR)=63.942 E(VDW )=1417.339 E(ELEC)=-21471.007 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16980.873 grad(E)=0.966 E(BOND)=547.980 E(ANGL)=209.817 | | E(DIHE)=2234.709 E(IMPR)=63.263 E(VDW )=1416.790 E(ELEC)=-21470.241 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=15.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.195 grad(E)=0.758 E(BOND)=547.747 E(ANGL)=209.934 | | E(DIHE)=2234.646 E(IMPR)=63.236 E(VDW )=1417.817 E(ELEC)=-21472.297 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=15.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.203 grad(E)=0.815 E(BOND)=547.752 E(ANGL)=209.959 | | E(DIHE)=2234.642 E(IMPR)=63.288 E(VDW )=1417.903 E(ELEC)=-21472.462 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=15.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.216 grad(E)=0.818 E(BOND)=547.489 E(ANGL)=210.016 | | E(DIHE)=2234.594 E(IMPR)=63.381 E(VDW )=1418.679 E(ELEC)=-21474.074 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=14.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.220 grad(E)=0.874 E(BOND)=547.482 E(ANGL)=210.027 | | E(DIHE)=2234.591 E(IMPR)=63.434 E(VDW )=1418.735 E(ELEC)=-21474.188 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=14.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.489 grad(E)=0.651 E(BOND)=547.177 E(ANGL)=209.947 | | E(DIHE)=2234.628 E(IMPR)=63.195 E(VDW )=1419.624 E(ELEC)=-21475.771 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=14.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.571 grad(E)=0.812 E(BOND)=547.171 E(ANGL)=209.978 | | E(DIHE)=2234.642 E(IMPR)=63.283 E(VDW )=1419.924 E(ELEC)=-21476.287 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=14.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16985.795 grad(E)=0.888 E(BOND)=546.842 E(ANGL)=209.583 | | E(DIHE)=2234.543 E(IMPR)=63.410 E(VDW )=1421.083 E(ELEC)=-21477.937 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=14.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16985.798 grad(E)=0.932 E(BOND)=546.837 E(ANGL)=209.572 | | E(DIHE)=2234.539 E(IMPR)=63.453 E(VDW )=1421.143 E(ELEC)=-21478.021 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=14.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.037 grad(E)=0.823 E(BOND)=546.894 E(ANGL)=209.406 | | E(DIHE)=2234.506 E(IMPR)=63.205 E(VDW )=1422.480 E(ELEC)=-21480.133 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=14.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.037 grad(E)=0.831 E(BOND)=546.898 E(ANGL)=209.406 | | E(DIHE)=2234.506 E(IMPR)=63.209 E(VDW )=1422.493 E(ELEC)=-21480.153 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=14.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.294 grad(E)=0.578 E(BOND)=547.457 E(ANGL)=209.486 | | E(DIHE)=2234.580 E(IMPR)=62.905 E(VDW )=1423.588 E(ELEC)=-21482.855 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=14.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.407 grad(E)=0.734 E(BOND)=547.783 E(ANGL)=209.582 | | E(DIHE)=2234.616 E(IMPR)=62.990 E(VDW )=1424.042 E(ELEC)=-21483.942 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=14.828 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.648 grad(E)=0.647 E(BOND)=548.671 E(ANGL)=209.853 | | E(DIHE)=2234.511 E(IMPR)=62.943 E(VDW )=1425.363 E(ELEC)=-21487.500 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=14.809 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16989.683 grad(E)=0.759 E(BOND)=548.918 E(ANGL)=209.948 | | E(DIHE)=2234.492 E(IMPR)=63.022 E(VDW )=1425.631 E(ELEC)=-21488.202 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=14.806 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.196 grad(E)=1.328 E(BOND)=549.575 E(ANGL)=209.656 | | E(DIHE)=2234.393 E(IMPR)=63.573 E(VDW )=1427.470 E(ELEC)=-21491.388 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=14.824 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16990.482 grad(E)=0.782 E(BOND)=549.252 E(ANGL)=209.716 | | E(DIHE)=2234.428 E(IMPR)=63.030 E(VDW )=1426.773 E(ELEC)=-21490.198 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=14.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.526 grad(E)=0.584 E(BOND)=549.338 E(ANGL)=209.234 | | E(DIHE)=2234.470 E(IMPR)=62.876 E(VDW )=1428.030 E(ELEC)=-21492.011 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=14.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16991.634 grad(E)=0.762 E(BOND)=549.481 E(ANGL)=209.093 | | E(DIHE)=2234.491 E(IMPR)=62.963 E(VDW )=1428.595 E(ELEC)=-21492.811 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=14.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16992.394 grad(E)=1.128 E(BOND)=549.604 E(ANGL)=208.975 | | E(DIHE)=2234.386 E(IMPR)=63.380 E(VDW )=1430.350 E(ELEC)=-21495.696 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=14.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16992.477 grad(E)=0.841 E(BOND)=549.535 E(ANGL)=208.976 | | E(DIHE)=2234.409 E(IMPR)=63.092 E(VDW )=1429.926 E(ELEC)=-21495.009 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=14.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.590 grad(E)=0.569 E(BOND)=549.548 E(ANGL)=209.080 | | E(DIHE)=2234.208 E(IMPR)=63.039 E(VDW )=1431.275 E(ELEC)=-21497.383 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=14.944 | | E(COUP)=0.000 E(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 =-16993.718 grad(E)=0.738 E(BOND)=549.677 E(ANGL)=209.210 | | E(DIHE)=2234.116 E(IMPR)=63.184 E(VDW )=1431.924 E(ELEC)=-21498.502 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=14.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.517 grad(E)=0.904 E(BOND)=549.675 E(ANGL)=209.304 | | E(DIHE)=2233.994 E(IMPR)=63.470 E(VDW )=1433.593 E(ELEC)=-21501.273 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=15.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.534 grad(E)=0.785 E(BOND)=549.654 E(ANGL)=209.278 | | E(DIHE)=2234.008 E(IMPR)=63.354 E(VDW )=1433.378 E(ELEC)=-21500.920 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.493 grad(E)=0.544 E(BOND)=549.236 E(ANGL)=209.058 | | E(DIHE)=2233.938 E(IMPR)=63.349 E(VDW )=1434.915 E(ELEC)=-21502.737 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.524 grad(E)=0.638 E(BOND)=549.196 E(ANGL)=209.042 | | E(DIHE)=2233.924 E(IMPR)=63.432 E(VDW )=1435.245 E(ELEC)=-21503.122 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=15.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.385 grad(E)=0.511 E(BOND)=548.480 E(ANGL)=208.707 | | E(DIHE)=2233.833 E(IMPR)=63.292 E(VDW )=1436.575 E(ELEC)=-21504.062 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=15.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16996.498 grad(E)=0.697 E(BOND)=548.196 E(ANGL)=208.589 | | E(DIHE)=2233.790 E(IMPR)=63.391 E(VDW )=1437.271 E(ELEC)=-21504.547 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=15.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16997.287 grad(E)=0.901 E(BOND)=547.665 E(ANGL)=208.572 | | E(DIHE)=2233.441 E(IMPR)=63.487 E(VDW )=1439.347 E(ELEC)=-21506.636 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=15.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16997.317 grad(E)=0.751 E(BOND)=547.715 E(ANGL)=208.552 | | E(DIHE)=2233.496 E(IMPR)=63.380 E(VDW )=1439.013 E(ELEC)=-21506.304 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=15.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.145 grad(E)=0.667 E(BOND)=547.686 E(ANGL)=208.771 | | E(DIHE)=2233.235 E(IMPR)=63.352 E(VDW )=1440.734 E(ELEC)=-21508.732 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=15.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16998.145 grad(E)=0.675 E(BOND)=547.687 E(ANGL)=208.774 | | E(DIHE)=2233.232 E(IMPR)=63.358 E(VDW )=1440.754 E(ELEC)=-21508.760 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=15.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.037 grad(E)=0.500 E(BOND)=548.020 E(ANGL)=208.991 | | E(DIHE)=2233.285 E(IMPR)=63.241 E(VDW )=1442.122 E(ELEC)=-21511.436 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=15.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16999.167 grad(E)=0.676 E(BOND)=548.318 E(ANGL)=209.184 | | E(DIHE)=2233.317 E(IMPR)=63.335 E(VDW )=1442.891 E(ELEC)=-21512.917 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=15.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.799 grad(E)=1.052 E(BOND)=548.756 E(ANGL)=208.917 | | E(DIHE)=2233.366 E(IMPR)=63.873 E(VDW )=1445.053 E(ELEC)=-21516.407 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=14.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16999.907 grad(E)=0.740 E(BOND)=548.586 E(ANGL)=208.959 | | E(DIHE)=2233.351 E(IMPR)=63.533 E(VDW )=1444.452 E(ELEC)=-21515.447 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=14.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.768 grad(E)=0.588 E(BOND)=548.684 E(ANGL)=208.389 | | E(DIHE)=2233.277 E(IMPR)=63.646 E(VDW )=1446.003 E(ELEC)=-21517.421 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=14.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.792 grad(E)=0.687 E(BOND)=548.741 E(ANGL)=208.301 | | E(DIHE)=2233.264 E(IMPR)=63.744 E(VDW )=1446.311 E(ELEC)=-21517.809 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=14.946 | | E(COUP)=0.000 E(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 =-17001.373 grad(E)=0.874 E(BOND)=549.012 E(ANGL)=207.777 | | E(DIHE)=2233.212 E(IMPR)=64.007 E(VDW )=1447.804 E(ELEC)=-21519.872 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=14.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17001.408 grad(E)=0.695 E(BOND)=548.937 E(ANGL)=207.863 | | E(DIHE)=2233.221 E(IMPR)=63.853 E(VDW )=1447.516 E(ELEC)=-21519.477 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=14.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.213 grad(E)=0.479 E(BOND)=549.302 E(ANGL)=207.610 | | E(DIHE)=2233.262 E(IMPR)=63.757 E(VDW )=1448.620 E(ELEC)=-21521.473 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=14.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17002.297 grad(E)=0.617 E(BOND)=549.543 E(ANGL)=207.543 | | E(DIHE)=2233.283 E(IMPR)=63.850 E(VDW )=1449.117 E(ELEC)=-21522.357 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=14.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17003.183 grad(E)=0.499 E(BOND)=550.195 E(ANGL)=207.707 | | E(DIHE)=2233.352 E(IMPR)=63.613 E(VDW )=1450.271 E(ELEC)=-21525.075 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=15.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.255 grad(E)=0.644 E(BOND)=550.514 E(ANGL)=207.817 | | E(DIHE)=2233.382 E(IMPR)=63.649 E(VDW )=1450.714 E(ELEC)=-21526.099 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=15.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17003.935 grad(E)=0.955 E(BOND)=550.856 E(ANGL)=207.929 | | E(DIHE)=2233.427 E(IMPR)=63.713 E(VDW )=1452.276 E(ELEC)=-21528.954 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=15.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17003.998 grad(E)=0.726 E(BOND)=550.734 E(ANGL)=207.875 | | E(DIHE)=2233.416 E(IMPR)=63.567 E(VDW )=1451.920 E(ELEC)=-21528.314 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=15.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.700 grad(E)=0.620 E(BOND)=550.606 E(ANGL)=208.036 | | E(DIHE)=2233.462 E(IMPR)=63.255 E(VDW )=1453.071 E(ELEC)=-21529.971 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=15.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.702 grad(E)=0.588 E(BOND)=550.604 E(ANGL)=208.022 | | E(DIHE)=2233.460 E(IMPR)=63.248 E(VDW )=1453.011 E(ELEC)=-21529.886 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=15.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.348 grad(E)=0.445 E(BOND)=550.099 E(ANGL)=207.976 | | E(DIHE)=2233.407 E(IMPR)=63.176 E(VDW )=1453.677 E(ELEC)=-21530.539 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=15.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.466 grad(E)=0.624 E(BOND)=549.858 E(ANGL)=207.999 | | E(DIHE)=2233.375 E(IMPR)=63.279 E(VDW )=1454.112 E(ELEC)=-21530.956 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=15.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17006.008 grad(E)=0.826 E(BOND)=549.419 E(ANGL)=208.159 | | E(DIHE)=2233.249 E(IMPR)=63.528 E(VDW )=1455.248 E(ELEC)=-21532.518 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=15.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17006.058 grad(E)=0.626 E(BOND)=549.484 E(ANGL)=208.102 | | E(DIHE)=2233.277 E(IMPR)=63.360 E(VDW )=1454.990 E(ELEC)=-21532.169 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=15.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.754 grad(E)=0.541 E(BOND)=549.378 E(ANGL)=208.274 | | E(DIHE)=2233.239 E(IMPR)=63.437 E(VDW )=1455.908 E(ELEC)=-21533.927 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=15.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.776 grad(E)=0.642 E(BOND)=549.387 E(ANGL)=208.330 | | E(DIHE)=2233.232 E(IMPR)=63.523 E(VDW )=1456.106 E(ELEC)=-21534.300 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=15.238 | | E(COUP)=0.000 E(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 =-17007.264 grad(E)=0.895 E(BOND)=549.384 E(ANGL)=208.600 | | E(DIHE)=2233.148 E(IMPR)=63.848 E(VDW )=1457.303 E(ELEC)=-21536.518 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=15.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17007.320 grad(E)=0.661 E(BOND)=549.355 E(ANGL)=208.517 | | E(DIHE)=2233.168 E(IMPR)=63.649 E(VDW )=1457.010 E(ELEC)=-21535.982 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=15.257 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.022 grad(E)=0.424 E(BOND)=549.170 E(ANGL)=208.655 | | E(DIHE)=2233.033 E(IMPR)=63.598 E(VDW )=1457.946 E(ELEC)=-21537.377 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.088 grad(E)=0.533 E(BOND)=549.157 E(ANGL)=208.751 | | E(DIHE)=2232.980 E(IMPR)=63.688 E(VDW )=1458.336 E(ELEC)=-21537.947 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=15.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.737 grad(E)=0.460 E(BOND)=548.965 E(ANGL)=208.729 | | E(DIHE)=2232.850 E(IMPR)=63.643 E(VDW )=1459.247 E(ELEC)=-21539.091 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=15.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.812 grad(E)=0.626 E(BOND)=548.945 E(ANGL)=208.764 | | E(DIHE)=2232.791 E(IMPR)=63.726 E(VDW )=1459.684 E(ELEC)=-21539.631 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17009.222 grad(E)=0.877 E(BOND)=549.217 E(ANGL)=208.890 | | E(DIHE)=2232.660 E(IMPR)=63.728 E(VDW )=1461.061 E(ELEC)=-21541.691 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=15.257 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17009.317 grad(E)=0.580 E(BOND)=549.097 E(ANGL)=208.828 | | E(DIHE)=2232.698 E(IMPR)=63.578 E(VDW )=1460.642 E(ELEC)=-21541.070 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=15.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.887 grad(E)=0.416 E(BOND)=549.653 E(ANGL)=208.936 | | E(DIHE)=2232.703 E(IMPR)=63.340 E(VDW )=1461.452 E(ELEC)=-21542.916 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=15.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.963 grad(E)=0.550 E(BOND)=550.010 E(ANGL)=209.035 | | E(DIHE)=2232.708 E(IMPR)=63.320 E(VDW )=1461.881 E(ELEC)=-21543.880 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=15.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17010.455 grad(E)=0.691 E(BOND)=550.822 E(ANGL)=209.079 | | E(DIHE)=2232.638 E(IMPR)=63.266 E(VDW )=1462.926 E(ELEC)=-21546.171 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=15.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17010.468 grad(E)=0.591 E(BOND)=550.693 E(ANGL)=209.063 | | E(DIHE)=2232.647 E(IMPR)=63.222 E(VDW )=1462.780 E(ELEC)=-21545.854 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=15.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.963 grad(E)=0.591 E(BOND)=550.866 E(ANGL)=208.949 | | E(DIHE)=2232.490 E(IMPR)=63.246 E(VDW )=1463.604 E(ELEC)=-21547.074 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=15.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17010.963 grad(E)=0.580 E(BOND)=550.860 E(ANGL)=208.950 | | E(DIHE)=2232.493 E(IMPR)=63.240 E(VDW )=1463.588 E(ELEC)=-21547.051 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=15.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.515 grad(E)=0.461 E(BOND)=550.700 E(ANGL)=208.824 | | E(DIHE)=2232.367 E(IMPR)=63.192 E(VDW )=1464.310 E(ELEC)=-21547.815 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=15.220 | | E(COUP)=0.000 E(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 =-17011.534 grad(E)=0.546 E(BOND)=550.690 E(ANGL)=208.813 | | E(DIHE)=2232.340 E(IMPR)=63.238 E(VDW )=1464.474 E(ELEC)=-21547.985 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=15.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.031 grad(E)=0.588 E(BOND)=550.435 E(ANGL)=208.765 | | E(DIHE)=2232.282 E(IMPR)=63.264 E(VDW )=1465.170 E(ELEC)=-21548.800 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=15.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17012.031 grad(E)=0.568 E(BOND)=550.440 E(ANGL)=208.764 | | E(DIHE)=2232.284 E(IMPR)=63.252 E(VDW )=1465.147 E(ELEC)=-21548.774 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=15.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.625 grad(E)=0.425 E(BOND)=550.407 E(ANGL)=208.838 | | E(DIHE)=2232.257 E(IMPR)=63.183 E(VDW )=1465.796 E(ELEC)=-21549.943 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=15.175 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.648 grad(E)=0.508 E(BOND)=550.435 E(ANGL)=208.877 | | E(DIHE)=2232.252 E(IMPR)=63.223 E(VDW )=1465.955 E(ELEC)=-21550.224 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=15.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17013.118 grad(E)=0.617 E(BOND)=550.431 E(ANGL)=208.930 | | E(DIHE)=2232.313 E(IMPR)=63.308 E(VDW )=1466.613 E(ELEC)=-21551.540 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=15.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.119 grad(E)=0.592 E(BOND)=550.426 E(ANGL)=208.926 | | E(DIHE)=2232.310 E(IMPR)=63.293 E(VDW )=1466.586 E(ELEC)=-21551.487 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=15.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.598 grad(E)=0.467 E(BOND)=550.247 E(ANGL)=208.975 | | E(DIHE)=2232.389 E(IMPR)=63.102 E(VDW )=1467.245 E(ELEC)=-21552.387 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=15.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.598 grad(E)=0.476 E(BOND)=550.246 E(ANGL)=208.977 | | E(DIHE)=2232.391 E(IMPR)=63.103 E(VDW )=1467.257 E(ELEC)=-21552.403 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=15.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.037 grad(E)=0.351 E(BOND)=549.903 E(ANGL)=208.791 | | E(DIHE)=2232.371 E(IMPR)=63.071 E(VDW )=1467.657 E(ELEC)=-21552.667 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=15.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17014.140 grad(E)=0.496 E(BOND)=549.708 E(ANGL)=208.690 | | E(DIHE)=2232.359 E(IMPR)=63.158 E(VDW )=1467.972 E(ELEC)=-21552.868 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=15.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17014.568 grad(E)=0.689 E(BOND)=549.670 E(ANGL)=208.202 | | E(DIHE)=2232.479 E(IMPR)=63.315 E(VDW )=1468.641 E(ELEC)=-21553.708 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=15.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17014.587 grad(E)=0.563 E(BOND)=549.655 E(ANGL)=208.274 | | E(DIHE)=2232.458 E(IMPR)=63.231 E(VDW )=1468.523 E(ELEC)=-21553.563 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=15.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.989 grad(E)=0.567 E(BOND)=550.070 E(ANGL)=207.987 | | E(DIHE)=2232.570 E(IMPR)=63.369 E(VDW )=1469.087 E(ELEC)=-21554.892 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=15.197 | | E(COUP)=0.000 E(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 =-17014.993 grad(E)=0.512 E(BOND)=550.023 E(ANGL)=208.009 | | E(DIHE)=2232.559 E(IMPR)=63.330 E(VDW )=1469.034 E(ELEC)=-21554.769 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=15.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.423 grad(E)=0.417 E(BOND)=550.505 E(ANGL)=207.960 | | E(DIHE)=2232.582 E(IMPR)=63.374 E(VDW )=1469.505 E(ELEC)=-21556.162 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=15.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17015.458 grad(E)=0.540 E(BOND)=550.723 E(ANGL)=207.961 | | E(DIHE)=2232.592 E(IMPR)=63.461 E(VDW )=1469.689 E(ELEC)=-21556.697 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=15.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.888 grad(E)=0.522 E(BOND)=551.294 E(ANGL)=208.010 | | E(DIHE)=2232.582 E(IMPR)=63.401 E(VDW )=1470.406 E(ELEC)=-21558.415 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=15.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.890 grad(E)=0.484 E(BOND)=551.247 E(ANGL)=208.002 | | E(DIHE)=2232.582 E(IMPR)=63.385 E(VDW )=1470.355 E(ELEC)=-21558.293 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=15.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.364 grad(E)=0.344 E(BOND)=551.324 E(ANGL)=207.877 | | E(DIHE)=2232.543 E(IMPR)=63.333 E(VDW )=1470.880 E(ELEC)=-21559.180 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=15.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.440 grad(E)=0.463 E(BOND)=551.440 E(ANGL)=207.847 | | E(DIHE)=2232.522 E(IMPR)=63.381 E(VDW )=1471.196 E(ELEC)=-21559.704 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=15.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17016.725 grad(E)=0.795 E(BOND)=551.497 E(ANGL)=207.781 | | E(DIHE)=2232.549 E(IMPR)=63.606 E(VDW )=1471.901 E(ELEC)=-21560.924 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=15.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17016.792 grad(E)=0.536 E(BOND)=551.452 E(ANGL)=207.783 | | E(DIHE)=2232.540 E(IMPR)=63.434 E(VDW )=1471.684 E(ELEC)=-21560.555 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.213 grad(E)=0.369 E(BOND)=551.486 E(ANGL)=207.864 | | E(DIHE)=2232.552 E(IMPR)=63.406 E(VDW )=1472.150 E(ELEC)=-21561.509 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=15.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.230 grad(E)=0.438 E(BOND)=551.518 E(ANGL)=207.899 | | E(DIHE)=2232.555 E(IMPR)=63.442 E(VDW )=1472.265 E(ELEC)=-21561.740 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=15.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.632 grad(E)=0.351 E(BOND)=551.470 E(ANGL)=208.118 | | E(DIHE)=2232.514 E(IMPR)=63.406 E(VDW )=1472.647 E(ELEC)=-21562.602 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=15.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.701 grad(E)=0.496 E(BOND)=551.490 E(ANGL)=208.285 | | E(DIHE)=2232.491 E(IMPR)=63.471 E(VDW )=1472.887 E(ELEC)=-21563.133 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=15.197 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17018.014 grad(E)=0.654 E(BOND)=551.258 E(ANGL)=208.534 | | E(DIHE)=2232.466 E(IMPR)=63.461 E(VDW )=1473.397 E(ELEC)=-21563.957 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=15.210 | | E(COUP)=0.000 E(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 =-17018.053 grad(E)=0.473 E(BOND)=551.292 E(ANGL)=208.456 | | E(DIHE)=2232.472 E(IMPR)=63.389 E(VDW )=1473.267 E(ELEC)=-21563.751 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=15.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.398 grad(E)=0.439 E(BOND)=551.043 E(ANGL)=208.426 | | E(DIHE)=2232.473 E(IMPR)=63.321 E(VDW )=1473.520 E(ELEC)=-21564.039 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=15.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.401 grad(E)=0.480 E(BOND)=551.026 E(ANGL)=208.427 | | E(DIHE)=2232.474 E(IMPR)=63.333 E(VDW )=1473.546 E(ELEC)=-21564.068 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=15.220 | | E(COUP)=0.000 E(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 =-17018.747 grad(E)=0.475 E(BOND)=550.711 E(ANGL)=208.290 | | E(DIHE)=2232.412 E(IMPR)=63.365 E(VDW )=1473.751 E(ELEC)=-21564.169 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=15.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.747 grad(E)=0.473 E(BOND)=550.712 E(ANGL)=208.290 | | E(DIHE)=2232.413 E(IMPR)=63.365 E(VDW )=1473.751 E(ELEC)=-21564.169 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=15.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.129 grad(E)=0.380 E(BOND)=550.537 E(ANGL)=208.267 | | E(DIHE)=2232.351 E(IMPR)=63.368 E(VDW )=1473.943 E(ELEC)=-21564.497 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=15.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.139 grad(E)=0.439 E(BOND)=550.521 E(ANGL)=208.272 | | E(DIHE)=2232.341 E(IMPR)=63.402 E(VDW )=1473.979 E(ELEC)=-21564.555 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=15.257 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.546 grad(E)=0.361 E(BOND)=550.590 E(ANGL)=208.460 | | E(DIHE)=2232.404 E(IMPR)=63.353 E(VDW )=1474.149 E(ELEC)=-21565.398 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=15.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17019.564 grad(E)=0.439 E(BOND)=550.634 E(ANGL)=208.524 | | E(DIHE)=2232.422 E(IMPR)=63.382 E(VDW )=1474.194 E(ELEC)=-21565.615 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=15.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.827 grad(E)=0.706 E(BOND)=550.850 E(ANGL)=208.773 | | E(DIHE)=2232.405 E(IMPR)=63.519 E(VDW )=1474.301 E(ELEC)=-21566.570 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=15.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17019.872 grad(E)=0.496 E(BOND)=550.768 E(ANGL)=208.690 | | E(DIHE)=2232.409 E(IMPR)=63.404 E(VDW )=1474.270 E(ELEC)=-21566.307 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=15.275 | | E(COUP)=0.000 E(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 =-17020.236 grad(E)=0.344 E(BOND)=550.999 E(ANGL)=208.756 | | E(DIHE)=2232.376 E(IMPR)=63.361 E(VDW )=1474.306 E(ELEC)=-21566.937 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=15.274 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17020.248 grad(E)=0.403 E(BOND)=551.069 E(ANGL)=208.782 | | E(DIHE)=2232.369 E(IMPR)=63.387 E(VDW )=1474.315 E(ELEC)=-21567.077 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=15.273 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.569 grad(E)=0.379 E(BOND)=551.158 E(ANGL)=208.670 | | E(DIHE)=2232.378 E(IMPR)=63.341 E(VDW )=1474.343 E(ELEC)=-21567.377 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=15.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17020.595 grad(E)=0.500 E(BOND)=551.217 E(ANGL)=208.643 | | E(DIHE)=2232.382 E(IMPR)=63.376 E(VDW )=1474.355 E(ELEC)=-21567.491 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=15.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.871 grad(E)=0.501 E(BOND)=551.440 E(ANGL)=208.569 | | E(DIHE)=2232.411 E(IMPR)=63.312 E(VDW )=1474.429 E(ELEC)=-21567.969 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=15.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.883 grad(E)=0.407 E(BOND)=551.390 E(ANGL)=208.574 | | E(DIHE)=2232.406 E(IMPR)=63.285 E(VDW )=1474.415 E(ELEC)=-21567.888 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=15.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.157 grad(E)=0.306 E(BOND)=551.561 E(ANGL)=208.617 | | E(DIHE)=2232.426 E(IMPR)=63.245 E(VDW )=1474.461 E(ELEC)=-21568.398 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=15.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.229 grad(E)=0.443 E(BOND)=551.748 E(ANGL)=208.682 | | E(DIHE)=2232.445 E(IMPR)=63.291 E(VDW )=1474.501 E(ELEC)=-21568.823 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=15.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.493 grad(E)=0.507 E(BOND)=552.076 E(ANGL)=208.882 | | E(DIHE)=2232.449 E(IMPR)=63.322 E(VDW )=1474.584 E(ELEC)=-21569.706 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=15.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.509 grad(E)=0.402 E(BOND)=551.999 E(ANGL)=208.835 | | E(DIHE)=2232.448 E(IMPR)=63.274 E(VDW )=1474.567 E(ELEC)=-21569.537 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=15.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.817 grad(E)=0.305 E(BOND)=551.919 E(ANGL)=208.843 | | E(DIHE)=2232.414 E(IMPR)=63.284 E(VDW )=1474.607 E(ELEC)=-21569.760 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=15.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.857 grad(E)=0.412 E(BOND)=551.914 E(ANGL)=208.868 | | E(DIHE)=2232.397 E(IMPR)=63.346 E(VDW )=1474.630 E(ELEC)=-21569.873 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=15.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 0 of 1301 NOEs X-PLOR> evaluate ($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 34 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.202 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.007 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.063 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.649 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 214 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.897 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.137 E(NOE)= 0.935 ========== spectrum 1 restraint 268 ========== set-i-atoms 83 GLN HB1 set-j-atoms 95 ILE HB R= 5.345 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.155 E(NOE)= 1.208 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.496 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 547 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.890 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.166 E(NOE)= 1.384 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.067 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.012 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.102 E(NOE)= 0.525 NOEPRI: RMS diff. = 0.015, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.152978E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.432 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.432185 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 CA | 22 C ) 1.473 1.525 -0.052 0.678 250.000 ( 56 C | 57 N ) 1.274 1.329 -0.055 0.756 250.000 ( 61 C | 62 N ) 1.271 1.329 -0.058 0.839 250.000 ( 63 C | 64 N ) 1.275 1.329 -0.054 0.740 250.000 ( 82 CA | 82 CB ) 1.581 1.530 0.051 0.643 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.702 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186936E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 114.710 109.469 5.241 0.418 50.000 ( 15 CB | 15 OG | 15 HG ) 103.401 109.497 -6.096 0.566 50.000 ( 17 CE | 17 NZ | 17 HZ3 ) 114.952 109.469 5.483 0.458 50.000 ( 18 CB | 18 OG | 18 HG ) 102.315 109.497 -7.181 0.786 50.000 ( 20 CE | 20 NZ | 20 HZ2 ) 114.499 109.469 5.029 0.385 50.000 ( 46 CB | 46 OG | 46 HG ) 104.337 109.497 -5.160 0.406 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.624 120.002 -5.377 0.440 50.000 ( 53 CA | 53 CB | 53 HB1 ) 115.424 109.283 6.140 0.574 50.000 ( 53 CA | 53 CB | 53 HB2 ) 104.103 109.283 -5.180 0.409 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.447 120.002 -5.555 0.470 50.000 ( 63 N | 63 CA | 63 CB ) 116.324 110.476 5.847 2.604 250.000 ( 64 C | 65 N | 65 HN ) 113.917 119.249 -5.332 0.433 50.000 ( 83 CA | 83 CB | 83 HB1 ) 114.609 109.283 5.326 0.432 50.000 ( 83 CA | 83 CB | 83 HB2 ) 102.432 109.283 -6.851 0.715 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.053 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05281 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 174.642 180.000 5.358 0.875 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.786 180.000 7.214 1.585 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.165 180.000 -7.835 1.870 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 170.252 180.000 9.748 2.895 100.000 0 ( 29 CA | 29 C | 30 N | 30 CA ) 174.746 180.000 5.254 0.841 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 169.495 180.000 10.505 3.361 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.730 180.000 -5.270 0.846 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.607 180.000 5.393 0.886 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.439 180.000 6.561 1.311 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.754 180.000 7.246 1.599 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.889 180.000 -5.111 0.796 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.278 180.000 -6.722 1.377 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.095 180.000 -6.905 1.452 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -173.473 180.000 -6.527 1.298 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.979 180.000 -6.021 1.104 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.175 180.000 5.825 1.034 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.311 180.000 -5.689 0.986 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.321 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32119 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 4755 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4755 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 177740 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3596.569 grad(E)=2.579 E(BOND)=53.943 E(ANGL)=169.109 | | E(DIHE)=446.479 E(IMPR)=63.346 E(VDW )=-476.253 E(ELEC)=-3870.055 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=15.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4755 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_20.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= 4755 current= 0 HEAP: maximum use= 2437015 current use= 822672 X-PLOR: total CPU time= 879.6400 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:50 28-Dec-04