XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:12 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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/9/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 01:57:39 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/9/analyzed_input/analyzed_18.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7488.18 COOR>REMARK E-NOE_restraints: 28.5666 COOR>REMARK E-CDIH_restraints: 3.04729 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.101247E-02 COOR>REMARK RMS-CDIH_restraints: 0.589363 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 1.376 0.087 -2.065 1.00 0.00 COOR>ATOM 2 CB MET 1 3.028 1.196 -1.268 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.288000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.573000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.871000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.123000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 45.744000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.330000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(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= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(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= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(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= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(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= 1722(MAXA= 36000) NBOND= 1731(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 119(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 1824(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 3113(MAXT= 36000) NGRP= 153(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= 2472(MAXA= 36000) NBOND= 2231(MAXB= 36000) NTHETA= 3329(MAXT= 36000) NGRP= 369(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= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(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= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(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= 2148(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 3221(MAXT= 36000) NGRP= 261(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= 2796(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2166(MAXA= 36000) NBOND= 2027(MAXB= 36000) NTHETA= 3227(MAXT= 36000) NGRP= 267(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= 2814(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 3443(MAXT= 36000) NGRP= 483(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= 2193(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 276(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= 2841(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 492(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= 2322(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 319(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= 2970(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 535(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(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= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(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= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(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= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(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= 3624(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 753(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= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(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= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(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= 3135(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 590(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= 3783(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 3766(MAXT= 36000) NGRP= 806(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= 3303(MAXA= 36000) NBOND= 2785(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 646(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= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(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= 3435(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 690(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= 4083(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 906(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= 3639(MAXA= 36000) NBOND= 3009(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 758(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= 4287(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 974(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= 3879(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 838(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= 4527(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1054(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(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= 4089(MAXA= 36000) NBOND= 3309(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 908(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4737(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 4084(MAXT= 36000) NGRP= 1124(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= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 4233(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 956(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 4233(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 3916(MAXT= 36000) NGRP= 956(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(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= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(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= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(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= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(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= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(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= 4956(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4157(MAXT= 36000) NGRP= 1197(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= 5604(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 1413(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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 4971 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/9/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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4971 SELRPN: 1677 atoms have been selected out of 4971 SELRPN: 1677 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9882 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 479624 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8838.621 grad(E)=19.278 E(BOND)=381.994 E(ANGL)=247.997 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1005.582 E(ELEC)=-11251.113 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8926.365 grad(E)=18.365 E(BOND)=386.960 E(ANGL)=255.250 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=997.827 E(ELEC)=-11343.320 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9043.493 grad(E)=18.051 E(BOND)=466.741 E(ANGL)=368.094 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=974.872 E(ELEC)=-11630.118 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9190.409 grad(E)=17.394 E(BOND)=580.005 E(ANGL)=298.378 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=956.485 E(ELEC)=-11802.195 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9250.952 grad(E)=17.564 E(BOND)=782.009 E(ANGL)=256.611 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=936.971 E(ELEC)=-12003.462 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9445.672 grad(E)=17.350 E(BOND)=816.109 E(ANGL)=258.408 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=940.599 E(ELEC)=-12237.706 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9582.757 grad(E)=18.313 E(BOND)=1087.871 E(ANGL)=275.386 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=959.858 E(ELEC)=-12682.792 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-9772.864 grad(E)=22.215 E(BOND)=1529.679 E(ANGL)=433.401 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=994.511 E(ELEC)=-13507.373 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9834.948 grad(E)=19.760 E(BOND)=1341.239 E(ANGL)=324.917 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=975.429 E(ELEC)=-13253.451 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-10174.085 grad(E)=17.917 E(BOND)=1105.741 E(ANGL)=262.700 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=989.033 E(ELEC)=-13308.477 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-10285.019 grad(E)=18.417 E(BOND)=994.528 E(ANGL)=275.508 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1015.679 E(ELEC)=-13347.653 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10440.377 grad(E)=18.479 E(BOND)=741.015 E(ANGL)=366.826 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1042.057 E(ELEC)=-13367.194 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10459.256 grad(E)=17.603 E(BOND)=790.813 E(ANGL)=301.329 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1034.380 E(ELEC)=-13362.698 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10551.632 grad(E)=17.089 E(BOND)=594.957 E(ANGL)=284.652 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1057.955 E(ELEC)=-13266.114 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-10553.755 grad(E)=17.152 E(BOND)=568.688 E(ANGL)=287.456 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1062.335 E(ELEC)=-13249.153 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10597.480 grad(E)=17.222 E(BOND)=525.272 E(ANGL)=268.762 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1055.138 E(ELEC)=-13223.571 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-10601.174 grad(E)=17.489 E(BOND)=512.208 E(ANGL)=270.755 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1052.654 E(ELEC)=-13213.709 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10689.639 grad(E)=17.372 E(BOND)=537.177 E(ANGL)=268.834 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1038.052 E(ELEC)=-13310.621 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0019 ----------------------- | Etotal =-10856.322 grad(E)=19.024 E(BOND)=899.837 E(ANGL)=360.868 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=998.515 E(ELEC)=-13892.460 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-10889.598 grad(E)=17.883 E(BOND)=760.447 E(ANGL)=305.155 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1001.404 E(ELEC)=-13733.522 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479890 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-10926.221 grad(E)=19.828 E(BOND)=1101.502 E(ANGL)=373.805 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1012.911 E(ELEC)=-14191.359 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-11018.457 grad(E)=17.739 E(BOND)=883.689 E(ANGL)=290.528 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=999.285 E(ELEC)=-13968.879 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11108.980 grad(E)=17.401 E(BOND)=857.746 E(ANGL)=260.820 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1011.008 E(ELEC)=-14015.473 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-11111.417 grad(E)=17.278 E(BOND)=854.162 E(ANGL)=258.007 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1008.681 E(ELEC)=-14009.185 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11173.021 grad(E)=17.122 E(BOND)=774.253 E(ANGL)=270.565 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1013.788 E(ELEC)=-14008.546 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-11180.165 grad(E)=17.304 E(BOND)=745.478 E(ANGL)=289.140 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1016.575 E(ELEC)=-14008.275 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11224.019 grad(E)=17.297 E(BOND)=572.451 E(ANGL)=275.144 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1006.508 E(ELEC)=-13855.040 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-11230.445 grad(E)=17.080 E(BOND)=606.132 E(ANGL)=272.938 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1008.896 E(ELEC)=-13895.329 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-11264.272 grad(E)=17.050 E(BOND)=585.602 E(ANGL)=277.846 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1004.488 E(ELEC)=-13909.126 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11273.159 grad(E)=17.303 E(BOND)=577.232 E(ANGL)=292.303 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1001.143 E(ELEC)=-13920.755 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-11349.537 grad(E)=17.255 E(BOND)=586.121 E(ANGL)=296.625 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1006.904 E(ELEC)=-14016.105 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0014 ----------------------- | Etotal =-11404.413 grad(E)=18.906 E(BOND)=712.688 E(ANGL)=395.351 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1049.567 E(ELEC)=-14338.937 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0005 ----------------------- | Etotal =-11432.078 grad(E)=17.874 E(BOND)=649.209 E(ANGL)=340.581 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1031.134 E(ELEC)=-14229.919 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11517.903 grad(E)=17.668 E(BOND)=683.826 E(ANGL)=287.821 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1067.541 E(ELEC)=-14334.009 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11528.280 grad(E)=17.236 E(BOND)=667.150 E(ANGL)=278.261 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1056.541 E(ELEC)=-14307.151 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11573.246 grad(E)=17.047 E(BOND)=681.378 E(ANGL)=265.516 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1067.721 E(ELEC)=-14364.779 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11577.333 grad(E)=17.168 E(BOND)=693.288 E(ANGL)=267.944 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1072.769 E(ELEC)=-14388.252 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11617.469 grad(E)=17.235 E(BOND)=748.069 E(ANGL)=284.954 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1088.293 E(ELEC)=-14515.704 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11617.473 grad(E)=17.228 E(BOND)=747.365 E(ANGL)=284.555 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1088.125 E(ELEC)=-14514.437 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11678.045 grad(E)=17.104 E(BOND)=701.119 E(ANGL)=287.547 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1083.986 E(ELEC)=-14527.615 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- 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 4971 X-PLOR> vector do (refx=x) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 480268 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 =-11678.045 grad(E)=17.104 E(BOND)=701.119 E(ANGL)=287.547 | | E(DIHE)=676.870 E(IMPR)=68.435 E(VDW )=1083.986 E(ELEC)=-14527.615 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11694.990 grad(E)=16.787 E(BOND)=687.517 E(ANGL)=286.197 | | E(DIHE)=676.824 E(IMPR)=68.190 E(VDW )=1082.243 E(ELEC)=-14527.502 | | E(HARM)=0.001 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=28.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11833.186 grad(E)=13.993 E(BOND)=578.071 E(ANGL)=274.965 | | E(DIHE)=676.415 E(IMPR)=66.106 E(VDW )=1066.809 E(ELEC)=-14526.484 | | E(HARM)=0.051 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=28.067 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12139.132 grad(E)=7.405 E(BOND)=377.994 E(ANGL)=243.629 | | E(DIHE)=674.444 E(IMPR)=58.956 E(VDW )=997.688 E(ELEC)=-14521.522 | | E(HARM)=1.483 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=25.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12273.447 grad(E)=5.011 E(BOND)=323.516 E(ANGL)=231.228 | | E(DIHE)=673.469 E(IMPR)=54.813 E(VDW )=950.342 E(ELEC)=-14534.445 | | E(HARM)=2.139 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=23.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12332.124 grad(E)=6.745 E(BOND)=339.477 E(ANGL)=226.895 | | E(DIHE)=672.330 E(IMPR)=53.408 E(VDW )=899.223 E(ELEC)=-14550.170 | | E(HARM)=3.761 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=20.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12543.954 grad(E)=4.877 E(BOND)=322.284 E(ANGL)=196.435 | | E(DIHE)=669.868 E(IMPR)=54.452 E(VDW )=804.302 E(ELEC)=-14618.887 | | E(HARM)=8.616 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=14.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-12569.734 grad(E)=6.807 E(BOND)=360.952 E(ANGL)=198.205 | | E(DIHE)=668.722 E(IMPR)=56.953 E(VDW )=766.941 E(ELEC)=-14652.615 | | E(HARM)=12.392 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=12.392 | | 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 480282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12613.443 grad(E)=10.468 E(BOND)=468.031 E(ANGL)=236.871 | | E(DIHE)=663.071 E(IMPR)=72.161 E(VDW )=651.531 E(ELEC)=-14754.544 | | E(HARM)=33.125 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=7.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =-12694.352 grad(E)=5.657 E(BOND)=348.212 E(ANGL)=203.574 | | E(DIHE)=665.440 E(IMPR)=64.044 E(VDW )=695.913 E(ELEC)=-14709.938 | | E(HARM)=22.298 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=8.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12800.530 grad(E)=4.009 E(BOND)=312.323 E(ANGL)=201.280 | | E(DIHE)=663.587 E(IMPR)=68.398 E(VDW )=658.213 E(ELEC)=-14746.850 | | E(HARM)=30.481 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=7.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12802.977 grad(E)=4.613 E(BOND)=318.849 E(ANGL)=203.057 | | E(DIHE)=663.275 E(IMPR)=69.251 E(VDW )=652.176 E(ELEC)=-14753.258 | | E(HARM)=32.127 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12885.807 grad(E)=3.498 E(BOND)=317.214 E(ANGL)=223.572 | | E(DIHE)=662.021 E(IMPR)=76.302 E(VDW )=620.786 E(ELEC)=-14840.789 | | E(HARM)=45.575 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=5.793 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12886.906 grad(E)=3.920 E(BOND)=323.383 E(ANGL)=228.256 | | E(DIHE)=661.872 E(IMPR)=77.357 E(VDW )=617.244 E(ELEC)=-14852.064 | | E(HARM)=47.574 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12956.278 grad(E)=3.510 E(BOND)=317.906 E(ANGL)=231.302 | | E(DIHE)=660.433 E(IMPR)=84.002 E(VDW )=595.622 E(ELEC)=-14915.227 | | E(HARM)=61.546 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=5.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12958.311 grad(E)=4.129 E(BOND)=325.064 E(ANGL)=234.319 | | E(DIHE)=660.152 E(IMPR)=85.549 E(VDW )=591.789 E(ELEC)=-14927.961 | | E(HARM)=64.737 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-13021.942 grad(E)=4.277 E(BOND)=323.854 E(ANGL)=222.140 | | E(DIHE)=658.689 E(IMPR)=89.132 E(VDW )=576.553 E(ELEC)=-14980.834 | | E(HARM)=80.032 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-13022.633 grad(E)=3.847 E(BOND)=319.194 E(ANGL)=221.997 | | E(DIHE)=658.821 E(IMPR)=88.685 E(VDW )=577.802 E(ELEC)=-14975.895 | | E(HARM)=78.430 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=6.232 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-13088.171 grad(E)=2.979 E(BOND)=313.480 E(ANGL)=220.532 | | E(DIHE)=657.714 E(IMPR)=91.181 E(VDW )=568.163 E(ELEC)=-15040.087 | | E(HARM)=92.270 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-13090.773 grad(E)=3.597 E(BOND)=320.695 E(ANGL)=223.475 | | E(DIHE)=657.463 E(IMPR)=92.096 E(VDW )=566.241 E(ELEC)=-15055.653 | | E(HARM)=96.070 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=6.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13143.874 grad(E)=3.651 E(BOND)=319.763 E(ANGL)=224.437 | | E(DIHE)=656.257 E(IMPR)=95.060 E(VDW )=558.292 E(ELEC)=-15121.407 | | E(HARM)=113.590 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=6.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13144.454 grad(E)=3.292 E(BOND)=315.967 E(ANGL)=223.181 | | E(DIHE)=656.366 E(IMPR)=94.656 E(VDW )=558.890 E(ELEC)=-15115.233 | | E(HARM)=111.770 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=6.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-13190.382 grad(E)=3.246 E(BOND)=313.028 E(ANGL)=217.369 | | E(DIHE)=654.944 E(IMPR)=94.881 E(VDW )=554.164 E(ELEC)=-15160.393 | | E(HARM)=126.136 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13190.387 grad(E)=3.283 E(BOND)=313.375 E(ANGL)=217.394 | | E(DIHE)=654.928 E(IMPR)=94.893 E(VDW )=554.124 E(ELEC)=-15160.908 | | E(HARM)=126.315 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=7.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13240.776 grad(E)=3.120 E(BOND)=314.821 E(ANGL)=214.608 | | E(DIHE)=653.772 E(IMPR)=96.222 E(VDW )=555.357 E(ELEC)=-15227.765 | | E(HARM)=142.476 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13241.410 grad(E)=3.485 E(BOND)=318.897 E(ANGL)=215.419 | | E(DIHE)=653.638 E(IMPR)=96.530 E(VDW )=555.687 E(ELEC)=-15236.162 | | E(HARM)=144.711 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13292.449 grad(E)=3.328 E(BOND)=318.586 E(ANGL)=215.117 | | E(DIHE)=653.120 E(IMPR)=95.928 E(VDW )=560.614 E(ELEC)=-15312.794 | | E(HARM)=167.184 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=7.951 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13292.450 grad(E)=3.316 E(BOND)=318.468 E(ANGL)=215.081 | | E(DIHE)=653.121 E(IMPR)=95.927 E(VDW )=560.592 E(ELEC)=-15312.533 | | E(HARM)=167.100 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=7.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13338.198 grad(E)=3.266 E(BOND)=316.356 E(ANGL)=217.809 | | E(DIHE)=651.907 E(IMPR)=95.996 E(VDW )=563.001 E(ELEC)=-15385.311 | | E(HARM)=191.356 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=8.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13338.204 grad(E)=3.229 E(BOND)=316.009 E(ANGL)=217.677 | | E(DIHE)=651.920 E(IMPR)=95.988 E(VDW )=562.958 E(ELEC)=-15384.488 | | E(HARM)=191.063 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=8.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-13380.170 grad(E)=3.098 E(BOND)=324.759 E(ANGL)=225.528 | | E(DIHE)=650.914 E(IMPR)=94.444 E(VDW )=567.751 E(ELEC)=-15466.950 | | E(HARM)=212.907 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13380.259 grad(E)=2.959 E(BOND)=323.040 E(ANGL)=224.799 | | E(DIHE)=650.955 E(IMPR)=94.487 E(VDW )=567.490 E(ELEC)=-15463.335 | | E(HARM)=211.884 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=9.263 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13419.510 grad(E)=2.738 E(BOND)=326.696 E(ANGL)=224.872 | | E(DIHE)=650.261 E(IMPR)=91.814 E(VDW )=572.466 E(ELEC)=-15525.243 | | E(HARM)=228.432 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13419.983 grad(E)=3.054 E(BOND)=330.317 E(ANGL)=225.606 | | E(DIHE)=650.181 E(IMPR)=91.569 E(VDW )=573.182 E(ELEC)=-15532.832 | | E(HARM)=230.604 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=9.979 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13461.603 grad(E)=3.009 E(BOND)=328.473 E(ANGL)=223.470 | | E(DIHE)=648.543 E(IMPR)=90.551 E(VDW )=581.055 E(ELEC)=-15596.071 | | E(HARM)=250.654 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=10.486 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13461.701 grad(E)=3.159 E(BOND)=329.815 E(ANGL)=223.737 | | E(DIHE)=648.463 E(IMPR)=90.544 E(VDW )=581.517 E(ELEC)=-15599.315 | | E(HARM)=251.760 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=10.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13503.548 grad(E)=2.942 E(BOND)=327.849 E(ANGL)=230.047 | | E(DIHE)=646.757 E(IMPR)=89.625 E(VDW )=590.531 E(ELEC)=-15674.953 | | E(HARM)=274.485 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13503.549 grad(E)=2.933 E(BOND)=327.773 E(ANGL)=230.001 | | E(DIHE)=646.761 E(IMPR)=89.625 E(VDW )=590.501 E(ELEC)=-15674.730 | | E(HARM)=274.413 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=10.946 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13534.690 grad(E)=2.987 E(BOND)=325.413 E(ANGL)=231.828 | | E(DIHE)=645.868 E(IMPR)=89.448 E(VDW )=599.691 E(ELEC)=-15732.032 | | E(HARM)=292.822 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=11.098 | | E(COUP)=0.000 E(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 =-13535.310 grad(E)=2.599 E(BOND)=322.349 E(ANGL)=230.838 | | E(DIHE)=645.971 E(IMPR)=89.417 E(VDW )=598.474 E(ELEC)=-15724.986 | | E(HARM)=290.426 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=11.059 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13825.736 grad(E)=2.644 E(BOND)=322.349 E(ANGL)=230.838 | | E(DIHE)=645.971 E(IMPR)=89.417 E(VDW )=598.474 E(ELEC)=-15724.986 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=11.059 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13834.309 grad(E)=1.985 E(BOND)=317.133 E(ANGL)=229.385 | | E(DIHE)=645.798 E(IMPR)=89.306 E(VDW )=597.838 E(ELEC)=-15725.792 | | E(HARM)=0.007 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=10.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13843.244 grad(E)=2.136 E(BOND)=315.183 E(ANGL)=226.902 | | E(DIHE)=645.367 E(IMPR)=89.054 E(VDW )=596.288 E(ELEC)=-15727.809 | | E(HARM)=0.080 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=10.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13860.951 grad(E)=1.611 E(BOND)=313.137 E(ANGL)=220.795 | | E(DIHE)=645.343 E(IMPR)=88.950 E(VDW )=594.655 E(ELEC)=-15734.961 | | E(HARM)=0.220 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13868.670 grad(E)=2.434 E(BOND)=320.504 E(ANGL)=216.134 | | E(DIHE)=645.326 E(IMPR)=88.993 E(VDW )=592.826 E(ELEC)=-15743.705 | | E(HARM)=0.573 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=9.376 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13896.186 grad(E)=2.342 E(BOND)=322.701 E(ANGL)=211.323 | | E(DIHE)=645.106 E(IMPR)=89.383 E(VDW )=590.875 E(ELEC)=-15767.550 | | E(HARM)=1.716 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=8.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13896.383 grad(E)=2.552 E(BOND)=324.459 E(ANGL)=211.436 | | E(DIHE)=645.088 E(IMPR)=89.469 E(VDW )=590.738 E(ELEC)=-15769.748 | | E(HARM)=1.864 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=8.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13922.447 grad(E)=2.431 E(BOND)=321.993 E(ANGL)=214.190 | | E(DIHE)=643.945 E(IMPR)=91.651 E(VDW )=590.130 E(ELEC)=-15797.775 | | E(HARM)=4.252 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13922.540 grad(E)=2.295 E(BOND)=321.089 E(ANGL)=213.679 | | E(DIHE)=644.008 E(IMPR)=91.496 E(VDW )=590.131 E(ELEC)=-15796.206 | | E(HARM)=4.083 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=7.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13945.543 grad(E)=2.137 E(BOND)=320.010 E(ANGL)=218.097 | | E(DIHE)=643.148 E(IMPR)=93.175 E(VDW )=592.078 E(ELEC)=-15827.515 | | E(HARM)=6.717 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13945.705 grad(E)=2.322 E(BOND)=321.278 E(ANGL)=218.843 | | E(DIHE)=643.071 E(IMPR)=93.353 E(VDW )=592.294 E(ELEC)=-15830.367 | | E(HARM)=7.004 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13969.244 grad(E)=2.355 E(BOND)=324.888 E(ANGL)=222.410 | | E(DIHE)=642.279 E(IMPR)=94.425 E(VDW )=596.524 E(ELEC)=-15868.223 | | E(HARM)=10.843 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13969.259 grad(E)=2.411 E(BOND)=325.412 E(ANGL)=222.596 | | E(DIHE)=642.260 E(IMPR)=94.458 E(VDW )=596.642 E(ELEC)=-15869.193 | | E(HARM)=10.958 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13995.883 grad(E)=2.169 E(BOND)=327.817 E(ANGL)=225.058 | | E(DIHE)=640.779 E(IMPR)=95.753 E(VDW )=600.323 E(ELEC)=-15909.573 | | E(HARM)=16.147 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=6.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13996.298 grad(E)=2.456 E(BOND)=330.551 E(ANGL)=226.048 | | E(DIHE)=640.573 E(IMPR)=95.962 E(VDW )=600.910 E(ELEC)=-15915.299 | | E(HARM)=17.001 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=6.369 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14023.683 grad(E)=2.618 E(BOND)=335.965 E(ANGL)=229.407 | | E(DIHE)=639.685 E(IMPR)=95.877 E(VDW )=609.084 E(ELEC)=-15966.539 | | E(HARM)=24.749 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14023.691 grad(E)=2.662 E(BOND)=336.388 E(ANGL)=229.552 | | E(DIHE)=639.671 E(IMPR)=95.879 E(VDW )=609.232 E(ELEC)=-15967.417 | | E(HARM)=24.900 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=6.217 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-14055.587 grad(E)=2.360 E(BOND)=334.165 E(ANGL)=232.943 | | E(DIHE)=639.147 E(IMPR)=96.012 E(VDW )=620.975 E(ELEC)=-16021.663 | | E(HARM)=34.498 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=6.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-14056.425 grad(E)=2.763 E(BOND)=337.515 E(ANGL)=234.583 | | E(DIHE)=639.055 E(IMPR)=96.093 E(VDW )=623.331 E(ELEC)=-16032.086 | | E(HARM)=36.581 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14093.709 grad(E)=2.542 E(BOND)=332.521 E(ANGL)=236.516 | | E(DIHE)=638.354 E(IMPR)=95.267 E(VDW )=638.416 E(ELEC)=-16093.430 | | E(HARM)=50.728 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14094.447 grad(E)=2.916 E(BOND)=335.446 E(ANGL)=237.860 | | E(DIHE)=638.248 E(IMPR)=95.200 E(VDW )=641.003 E(ELEC)=-16103.480 | | E(HARM)=53.325 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14134.136 grad(E)=2.642 E(BOND)=337.299 E(ANGL)=238.832 | | E(DIHE)=637.300 E(IMPR)=93.919 E(VDW )=657.082 E(ELEC)=-16179.900 | | E(HARM)=73.153 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14134.211 grad(E)=2.757 E(BOND)=338.624 E(ANGL)=239.165 | | E(DIHE)=637.260 E(IMPR)=93.886 E(VDW )=657.857 E(ELEC)=-16183.396 | | E(HARM)=74.154 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14168.319 grad(E)=2.956 E(BOND)=344.732 E(ANGL)=231.887 | | E(DIHE)=636.869 E(IMPR)=93.007 E(VDW )=674.654 E(ELEC)=-16253.009 | | E(HARM)=95.558 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14168.383 grad(E)=2.832 E(BOND)=343.363 E(ANGL)=231.954 | | E(DIHE)=636.884 E(IMPR)=93.032 E(VDW )=673.925 E(ELEC)=-16250.098 | | E(HARM)=94.594 E(CDIH)=1.164 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14202.476 grad(E)=2.616 E(BOND)=347.322 E(ANGL)=224.938 | | E(DIHE)=636.061 E(IMPR)=91.055 E(VDW )=688.306 E(ELEC)=-16315.474 | | E(HARM)=116.980 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=6.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14202.476 grad(E)=2.622 E(BOND)=347.394 E(ANGL)=224.937 | | E(DIHE)=636.059 E(IMPR)=91.050 E(VDW )=688.344 E(ELEC)=-16315.640 | | E(HARM)=117.041 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=6.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14230.858 grad(E)=2.711 E(BOND)=347.329 E(ANGL)=219.091 | | E(DIHE)=635.038 E(IMPR)=89.952 E(VDW )=700.617 E(ELEC)=-16368.275 | | E(HARM)=136.580 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=7.196 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14230.870 grad(E)=2.655 E(BOND)=346.900 E(ANGL)=219.098 | | E(DIHE)=635.058 E(IMPR)=89.970 E(VDW )=700.354 E(ELEC)=-16367.190 | | E(HARM)=136.155 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=7.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14258.514 grad(E)=2.222 E(BOND)=342.655 E(ANGL)=214.509 | | E(DIHE)=634.399 E(IMPR)=88.305 E(VDW )=714.080 E(ELEC)=-16417.302 | | E(HARM)=155.999 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=7.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14258.539 grad(E)=2.158 E(BOND)=342.191 E(ANGL)=214.467 | | E(DIHE)=634.417 E(IMPR)=88.345 E(VDW )=713.663 E(ELEC)=-16415.840 | | E(HARM)=155.390 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=7.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14279.772 grad(E)=1.941 E(BOND)=338.067 E(ANGL)=210.826 | | E(DIHE)=633.630 E(IMPR)=88.005 E(VDW )=720.334 E(ELEC)=-16447.205 | | E(HARM)=167.749 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14280.490 grad(E)=2.306 E(BOND)=340.162 E(ANGL)=210.642 | | E(DIHE)=633.459 E(IMPR)=87.979 E(VDW )=721.890 E(ELEC)=-16454.146 | | E(HARM)=170.607 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14299.480 grad(E)=2.298 E(BOND)=341.067 E(ANGL)=211.391 | | E(DIHE)=631.991 E(IMPR)=88.055 E(VDW )=729.106 E(ELEC)=-16495.572 | | E(HARM)=185.668 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=7.914 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14299.826 grad(E)=2.020 E(BOND)=339.035 E(ANGL)=210.880 | | E(DIHE)=632.162 E(IMPR)=88.018 E(VDW )=728.200 E(ELEC)=-16490.680 | | E(HARM)=183.814 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14317.084 grad(E)=1.835 E(BOND)=339.754 E(ANGL)=210.697 | | E(DIHE)=631.068 E(IMPR)=88.863 E(VDW )=730.882 E(ELEC)=-16520.305 | | E(HARM)=193.270 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14317.572 grad(E)=2.150 E(BOND)=342.086 E(ANGL)=211.187 | | E(DIHE)=630.855 E(IMPR)=89.060 E(VDW )=731.483 E(ELEC)=-16526.214 | | E(HARM)=195.239 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=7.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14339.198 grad(E)=1.866 E(BOND)=340.752 E(ANGL)=214.154 | | E(DIHE)=629.343 E(IMPR)=90.194 E(VDW )=732.463 E(ELEC)=-16560.838 | | E(HARM)=206.105 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=7.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14340.282 grad(E)=2.289 E(BOND)=343.821 E(ANGL)=215.990 | | E(DIHE)=628.927 E(IMPR)=90.575 E(VDW )=732.878 E(ELEC)=-16570.539 | | E(HARM)=209.322 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14360.704 grad(E)=2.268 E(BOND)=346.947 E(ANGL)=224.468 | | E(DIHE)=626.989 E(IMPR)=92.289 E(VDW )=733.879 E(ELEC)=-16617.267 | | E(HARM)=222.987 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=7.280 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91628 -6.71869 24.07701 velocity [A/ps] : 0.00920 -0.02104 0.00004 ang. mom. [amu A/ps] : -43562.16627-157832.65525 49335.19633 kin. ener. [Kcal/mol] : 0.15655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91628 -6.71869 24.07701 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)=-13142.328 E(kin)=1441.363 temperature=97.274 | | Etotal =-14583.691 grad(E)=2.350 E(BOND)=346.947 E(ANGL)=224.468 | | E(DIHE)=626.989 E(IMPR)=92.289 E(VDW )=733.879 E(ELEC)=-16617.267 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=7.280 | | 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 482044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11727.731 E(kin)=1303.426 temperature=87.965 | | Etotal =-13031.157 grad(E)=16.419 E(BOND)=785.591 E(ANGL)=556.616 | | E(DIHE)=629.333 E(IMPR)=116.801 E(VDW )=683.890 E(ELEC)=-16304.747 | | E(HARM)=491.238 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12267.389 E(kin)=1253.796 temperature=84.616 | | Etotal =-13521.185 grad(E)=13.422 E(BOND)=624.390 E(ANGL)=453.603 | | E(DIHE)=627.681 E(IMPR)=105.870 E(VDW )=752.744 E(ELEC)=-16466.406 | | E(HARM)=368.545 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=9.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=444.630 E(kin)=147.189 temperature=9.933 | | Etotal =364.774 grad(E)=2.350 E(BOND)=79.945 E(ANGL)=74.786 | | E(DIHE)=1.236 E(IMPR)=6.903 E(VDW )=42.842 E(ELEC)=117.532 | | E(HARM)=165.667 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11932.545 E(kin)=1481.341 temperature=99.972 | | Etotal =-13413.886 grad(E)=15.632 E(BOND)=638.959 E(ANGL)=551.753 | | E(DIHE)=625.394 E(IMPR)=109.951 E(VDW )=770.443 E(ELEC)=-16571.036 | | E(HARM)=451.063 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=7.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11802.452 E(kin)=1522.116 temperature=102.724 | | Etotal =-13324.567 grad(E)=14.690 E(BOND)=665.302 E(ANGL)=515.617 | | E(DIHE)=627.321 E(IMPR)=114.260 E(VDW )=737.958 E(ELEC)=-16498.593 | | E(HARM)=500.271 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=10.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.025 E(kin)=101.781 temperature=6.869 | | Etotal =123.414 grad(E)=1.536 E(BOND)=70.660 E(ANGL)=53.484 | | E(DIHE)=1.679 E(IMPR)=2.988 E(VDW )=21.773 E(ELEC)=73.166 | | E(HARM)=31.780 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=2.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12034.921 E(kin)=1387.956 temperature=93.670 | | Etotal =-13422.876 grad(E)=14.056 E(BOND)=644.846 E(ANGL)=484.610 | | E(DIHE)=627.501 E(IMPR)=110.065 E(VDW )=745.351 E(ELEC)=-16482.500 | | E(HARM)=434.408 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=394.045 E(kin)=184.421 temperature=12.446 | | Etotal =289.500 grad(E)=2.084 E(BOND)=78.169 E(ANGL)=72.029 | | E(DIHE)=1.486 E(IMPR)=6.774 E(VDW )=34.777 E(ELEC)=99.209 | | E(HARM)=136.256 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=2.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11935.779 E(kin)=1545.478 temperature=104.301 | | Etotal =-13481.256 grad(E)=13.432 E(BOND)=646.225 E(ANGL)=458.250 | | E(DIHE)=625.277 E(IMPR)=111.453 E(VDW )=727.875 E(ELEC)=-16526.607 | | E(HARM)=460.825 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=13.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11935.591 E(kin)=1484.175 temperature=100.164 | | Etotal =-13419.766 grad(E)=14.265 E(BOND)=651.927 E(ANGL)=504.259 | | E(DIHE)=624.766 E(IMPR)=110.277 E(VDW )=770.681 E(ELEC)=-16550.972 | | E(HARM)=456.264 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=10.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.046 E(kin)=85.140 temperature=5.746 | | Etotal =82.085 grad(E)=1.358 E(BOND)=60.695 E(ANGL)=37.199 | | E(DIHE)=1.673 E(IMPR)=1.794 E(VDW )=24.168 E(ELEC)=29.094 | | E(HARM)=3.315 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12001.811 E(kin)=1420.029 temperature=95.835 | | Etotal =-13421.839 grad(E)=14.126 E(BOND)=647.206 E(ANGL)=491.160 | | E(DIHE)=626.590 E(IMPR)=110.136 E(VDW )=753.795 E(ELEC)=-16505.324 | | E(HARM)=441.693 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=325.200 E(kin)=164.765 temperature=11.120 | | Etotal =241.084 grad(E)=1.876 E(BOND)=72.888 E(ANGL)=63.292 | | E(DIHE)=2.016 E(IMPR)=5.628 E(VDW )=33.817 E(ELEC)=88.802 | | E(HARM)=111.745 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.872 | | 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 482777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11965.775 E(kin)=1425.107 temperature=96.177 | | Etotal =-13390.882 grad(E)=14.730 E(BOND)=675.721 E(ANGL)=493.840 | | E(DIHE)=627.197 E(IMPR)=112.324 E(VDW )=738.566 E(ELEC)=-16502.476 | | E(HARM)=451.596 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=11.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11949.853 E(kin)=1485.609 temperature=100.261 | | Etotal =-13435.462 grad(E)=14.277 E(BOND)=642.529 E(ANGL)=488.963 | | E(DIHE)=625.542 E(IMPR)=117.509 E(VDW )=736.299 E(ELEC)=-16513.702 | | E(HARM)=454.611 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=10.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.838 E(kin)=59.604 temperature=4.023 | | Etotal =56.814 grad(E)=0.752 E(BOND)=47.502 E(ANGL)=24.795 | | E(DIHE)=1.175 E(IMPR)=3.506 E(VDW )=3.509 E(ELEC)=15.882 | | E(HARM)=4.279 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11988.821 E(kin)=1436.424 temperature=96.941 | | Etotal =-13425.245 grad(E)=14.164 E(BOND)=646.037 E(ANGL)=490.610 | | E(DIHE)=626.328 E(IMPR)=111.979 E(VDW )=749.421 E(ELEC)=-16507.418 | | E(HARM)=444.923 E(CDIH)=2.575 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=282.591 E(kin)=148.510 temperature=10.023 | | Etotal =210.791 grad(E)=1.669 E(BOND)=67.474 E(ANGL)=56.205 | | E(DIHE)=1.898 E(IMPR)=6.085 E(VDW )=30.301 E(ELEC)=77.398 | | E(HARM)=96.959 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91666 -6.71648 24.07471 velocity [A/ps] : 0.02224 0.00885 -0.01110 ang. mom. [amu A/ps] : 8079.65422 -51245.18493 -20196.81220 kin. ener. [Kcal/mol] : 0.20677 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91666 -6.71648 24.07471 velocity [A/ps] : 0.03289 0.01735 0.01086 ang. mom. [amu A/ps] : -31531.47679 -67865.62385 95397.24401 kin. ener. [Kcal/mol] : 0.44579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91666 -6.71648 24.07471 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)=-10889.327 E(kin)=2953.151 temperature=199.302 | | Etotal =-13842.478 grad(E)=14.449 E(BOND)=675.721 E(ANGL)=493.840 | | E(DIHE)=627.197 E(IMPR)=112.324 E(VDW )=738.566 E(ELEC)=-16502.476 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=11.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8950.736 E(kin)=2803.392 temperature=189.195 | | Etotal =-11754.127 grad(E)=23.328 E(BOND)=1260.495 E(ANGL)=882.939 | | E(DIHE)=630.618 E(IMPR)=133.573 E(VDW )=710.224 E(ELEC)=-16279.057 | | E(HARM)=886.114 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=18.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9699.665 E(kin)=2647.159 temperature=178.651 | | Etotal =-12346.824 grad(E)=21.243 E(BOND)=1048.260 E(ANGL)=768.676 | | E(DIHE)=627.022 E(IMPR)=120.162 E(VDW )=771.170 E(ELEC)=-16388.203 | | E(HARM)=688.604 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=14.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=626.388 E(kin)=188.386 temperature=12.714 | | Etotal =517.139 grad(E)=1.816 E(BOND)=102.439 E(ANGL)=90.661 | | E(DIHE)=3.053 E(IMPR)=5.633 E(VDW )=37.132 E(ELEC)=97.830 | | E(HARM)=294.797 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=3.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9004.599 E(kin)=2974.186 temperature=200.721 | | Etotal =-11978.784 grad(E)=23.563 E(BOND)=1136.304 E(ANGL)=938.571 | | E(DIHE)=625.958 E(IMPR)=133.663 E(VDW )=856.839 E(ELEC)=-16476.106 | | E(HARM)=791.190 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8935.233 E(kin)=2978.420 temperature=201.007 | | Etotal =-11913.653 grad(E)=22.766 E(BOND)=1148.406 E(ANGL)=867.152 | | E(DIHE)=627.780 E(IMPR)=133.360 E(VDW )=771.423 E(ELEC)=-16324.651 | | E(HARM)=845.628 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=14.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.906 E(kin)=97.280 temperature=6.565 | | Etotal =101.861 grad(E)=1.050 E(BOND)=71.868 E(ANGL)=59.743 | | E(DIHE)=2.556 E(IMPR)=2.054 E(VDW )=46.345 E(ELEC)=83.903 | | E(HARM)=30.608 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.249 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9317.449 E(kin)=2812.789 temperature=189.829 | | Etotal =-12130.238 grad(E)=22.005 E(BOND)=1098.333 E(ANGL)=817.914 | | E(DIHE)=627.401 E(IMPR)=126.761 E(VDW )=771.296 E(ELEC)=-16356.427 | | E(HARM)=767.116 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=14.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=585.325 E(kin)=223.405 temperature=15.077 | | Etotal =431.061 grad(E)=1.667 E(BOND)=101.670 E(ANGL)=91.207 | | E(DIHE)=2.841 E(IMPR)=7.844 E(VDW )=41.992 E(ELEC)=96.514 | | E(HARM)=223.797 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8973.290 E(kin)=2972.355 temperature=200.598 | | Etotal =-11945.645 grad(E)=22.498 E(BOND)=1133.234 E(ANGL)=850.446 | | E(DIHE)=626.539 E(IMPR)=123.522 E(VDW )=726.650 E(ELEC)=-16240.132 | | E(HARM)=817.123 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=12.734 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8996.423 E(kin)=2957.088 temperature=199.567 | | Etotal =-11953.511 grad(E)=22.626 E(BOND)=1136.702 E(ANGL)=850.191 | | E(DIHE)=626.656 E(IMPR)=124.555 E(VDW )=787.168 E(ELEC)=-16318.814 | | E(HARM)=821.227 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=15.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.907 E(kin)=75.270 temperature=5.080 | | Etotal =74.451 grad(E)=0.845 E(BOND)=58.536 E(ANGL)=45.576 | | E(DIHE)=1.886 E(IMPR)=2.772 E(VDW )=54.077 E(ELEC)=58.726 | | E(HARM)=12.295 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9210.440 E(kin)=2860.889 temperature=193.075 | | Etotal =-12071.329 grad(E)=22.212 E(BOND)=1111.123 E(ANGL)=828.673 | | E(DIHE)=627.153 E(IMPR)=126.026 E(VDW )=776.587 E(ELEC)=-16343.889 | | E(HARM)=785.153 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=14.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=501.359 E(kin)=199.472 temperature=13.462 | | Etotal =364.231 grad(E)=1.476 E(BOND)=91.435 E(ANGL)=80.435 | | E(DIHE)=2.586 E(IMPR)=6.683 E(VDW )=46.971 E(ELEC)=87.601 | | E(HARM)=184.638 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9079.346 E(kin)=3043.155 temperature=205.376 | | Etotal =-12122.502 grad(E)=21.649 E(BOND)=1062.005 E(ANGL)=780.873 | | E(DIHE)=630.962 E(IMPR)=116.674 E(VDW )=784.525 E(ELEC)=-16275.222 | | E(HARM)=760.599 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=15.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9017.407 E(kin)=2983.269 temperature=201.334 | | Etotal =-12000.676 grad(E)=22.579 E(BOND)=1130.058 E(ANGL)=838.913 | | E(DIHE)=626.942 E(IMPR)=124.425 E(VDW )=745.477 E(ELEC)=-16277.731 | | E(HARM)=791.798 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=16.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.715 E(kin)=60.022 temperature=4.051 | | Etotal =68.382 grad(E)=0.673 E(BOND)=55.234 E(ANGL)=36.068 | | E(DIHE)=2.522 E(IMPR)=2.758 E(VDW )=21.496 E(ELEC)=48.393 | | E(HARM)=24.768 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=1.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9162.182 E(kin)=2891.484 temperature=195.140 | | Etotal =-12053.666 grad(E)=22.303 E(BOND)=1115.856 E(ANGL)=831.233 | | E(DIHE)=627.100 E(IMPR)=125.626 E(VDW )=768.809 E(ELEC)=-16327.350 | | E(HARM)=786.814 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=14.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=442.447 E(kin)=183.168 temperature=12.362 | | Etotal =318.752 grad(E)=1.331 E(BOND)=84.263 E(ANGL)=72.091 | | E(DIHE)=2.572 E(IMPR)=5.990 E(VDW )=44.178 E(ELEC)=84.626 | | E(HARM)=160.406 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=3.237 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91706 -6.71683 24.07441 velocity [A/ps] : -0.02348 -0.02947 0.00607 ang. mom. [amu A/ps] : 25685.03335 29063.87605-105129.17757 kin. ener. [Kcal/mol] : 0.43258 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91706 -6.71683 24.07441 velocity [A/ps] : -0.03787 0.01605 -0.01906 ang. mom. [amu A/ps] : 365520.94382 162131.28611 10058.57759 kin. ener. [Kcal/mol] : 0.61042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91706 -6.71683 24.07441 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)=-8371.330 E(kin)=4511.770 temperature=304.490 | | Etotal =-12883.100 grad(E)=21.235 E(BOND)=1062.005 E(ANGL)=780.873 | | E(DIHE)=630.962 E(IMPR)=116.674 E(VDW )=784.525 E(ELEC)=-16275.222 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=15.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5918.511 E(kin)=4255.562 temperature=287.199 | | Etotal =-10174.073 grad(E)=29.741 E(BOND)=1737.355 E(ANGL)=1216.306 | | E(DIHE)=633.490 E(IMPR)=138.428 E(VDW )=698.681 E(ELEC)=-15877.510 | | E(HARM)=1259.853 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=12.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6922.694 E(kin)=4042.882 temperature=272.845 | | Etotal =-10965.576 grad(E)=27.238 E(BOND)=1520.027 E(ANGL)=1099.925 | | E(DIHE)=630.169 E(IMPR)=128.323 E(VDW )=787.065 E(ELEC)=-16137.944 | | E(HARM)=985.267 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=16.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=815.518 E(kin)=220.073 temperature=14.852 | | Etotal =705.089 grad(E)=1.799 E(BOND)=136.292 E(ANGL)=106.115 | | E(DIHE)=2.175 E(IMPR)=7.544 E(VDW )=45.583 E(ELEC)=137.485 | | E(HARM)=428.313 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=1.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5968.915 E(kin)=4479.455 temperature=302.309 | | Etotal =-10448.371 grad(E)=29.290 E(BOND)=1660.139 E(ANGL)=1272.008 | | E(DIHE)=627.983 E(IMPR)=139.162 E(VDW )=847.145 E(ELEC)=-16170.355 | | E(HARM)=1150.781 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5902.345 E(kin)=4459.480 temperature=300.961 | | Etotal =-10361.825 grad(E)=28.908 E(BOND)=1664.279 E(ANGL)=1214.282 | | E(DIHE)=628.818 E(IMPR)=141.662 E(VDW )=757.794 E(ELEC)=-15969.999 | | E(HARM)=1178.423 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=17.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.503 E(kin)=89.618 temperature=6.048 | | Etotal =92.876 grad(E)=0.681 E(BOND)=78.670 E(ANGL)=57.295 | | E(DIHE)=2.569 E(IMPR)=2.871 E(VDW )=66.862 E(ELEC)=101.801 | | E(HARM)=21.075 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=4.273 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6412.520 E(kin)=4251.181 temperature=286.903 | | Etotal =-10663.701 grad(E)=28.073 E(BOND)=1592.153 E(ANGL)=1157.104 | | E(DIHE)=629.494 E(IMPR)=134.992 E(VDW )=772.430 E(ELEC)=-16053.971 | | E(HARM)=1081.845 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=17.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=770.094 E(kin)=267.620 temperature=18.061 | | Etotal =586.530 grad(E)=1.596 E(BOND)=132.606 E(ANGL)=102.669 | | E(DIHE)=2.474 E(IMPR)=8.779 E(VDW )=59.062 E(ELEC)=147.256 | | E(HARM)=318.238 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5938.021 E(kin)=4426.996 temperature=298.768 | | Etotal =-10365.017 grad(E)=28.913 E(BOND)=1669.181 E(ANGL)=1156.820 | | E(DIHE)=630.896 E(IMPR)=140.538 E(VDW )=759.777 E(ELEC)=-15926.357 | | E(HARM)=1174.922 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=23.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6030.860 E(kin)=4437.860 temperature=299.501 | | Etotal =-10468.720 grad(E)=28.665 E(BOND)=1643.570 E(ANGL)=1210.883 | | E(DIHE)=626.269 E(IMPR)=137.948 E(VDW )=763.574 E(ELEC)=-15999.900 | | E(HARM)=1127.038 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=17.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.459 E(kin)=82.214 temperature=5.548 | | Etotal =94.019 grad(E)=0.551 E(BOND)=74.088 E(ANGL)=41.129 | | E(DIHE)=2.915 E(IMPR)=4.808 E(VDW )=38.522 E(ELEC)=76.295 | | E(HARM)=34.890 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6285.300 E(kin)=4313.407 temperature=291.102 | | Etotal =-10598.707 grad(E)=28.270 E(BOND)=1609.292 E(ANGL)=1175.030 | | E(DIHE)=628.419 E(IMPR)=135.977 E(VDW )=769.478 E(ELEC)=-16035.947 | | E(HARM)=1096.909 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=17.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=654.472 E(kin)=240.300 temperature=16.217 | | Etotal =490.652 grad(E)=1.370 E(BOND)=118.912 E(ANGL)=90.741 | | E(DIHE)=3.037 E(IMPR)=7.812 E(VDW )=53.269 E(ELEC)=130.561 | | E(HARM)=261.489 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6064.485 E(kin)=4521.988 temperature=305.179 | | Etotal =-10586.473 grad(E)=27.991 E(BOND)=1536.655 E(ANGL)=1142.003 | | E(DIHE)=643.497 E(IMPR)=148.039 E(VDW )=776.009 E(ELEC)=-15929.008 | | E(HARM)=1074.298 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=18.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5968.427 E(kin)=4468.366 temperature=301.560 | | Etotal =-10436.792 grad(E)=28.783 E(BOND)=1646.088 E(ANGL)=1190.255 | | E(DIHE)=636.329 E(IMPR)=151.108 E(VDW )=801.156 E(ELEC)=-16026.903 | | E(HARM)=1140.107 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=19.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.276 E(kin)=63.131 temperature=4.261 | | Etotal =79.404 grad(E)=0.547 E(BOND)=66.921 E(ANGL)=36.787 | | E(DIHE)=4.475 E(IMPR)=4.759 E(VDW )=21.625 E(ELEC)=66.969 | | E(HARM)=42.975 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6206.082 E(kin)=4352.147 temperature=293.717 | | Etotal =-10558.228 grad(E)=28.398 E(BOND)=1618.491 E(ANGL)=1178.836 | | E(DIHE)=630.396 E(IMPR)=139.760 E(VDW )=777.397 E(ELEC)=-16033.686 | | E(HARM)=1107.709 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=17.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=583.428 E(kin)=220.922 temperature=14.910 | | Etotal =432.489 grad(E)=1.238 E(BOND)=109.447 E(ANGL)=80.976 | | E(DIHE)=4.864 E(IMPR)=9.714 E(VDW )=49.328 E(ELEC)=117.988 | | E(HARM)=228.241 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=3.107 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91828 -6.71593 24.07252 velocity [A/ps] : 0.01352 -0.03264 0.01028 ang. mom. [amu A/ps] : 88598.19240 21958.35735 -8162.57930 kin. ener. [Kcal/mol] : 0.40217 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91828 -6.71593 24.07252 velocity [A/ps] : 0.05048 0.00730 0.02370 ang. mom. [amu A/ps] : 175490.92595 147475.25629 84921.75119 kin. ener. [Kcal/mol] : 0.93965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91828 -6.71593 24.07252 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)=-5780.588 E(kin)=5880.183 temperature=396.841 | | Etotal =-11660.771 grad(E)=27.489 E(BOND)=1536.655 E(ANGL)=1142.003 | | E(DIHE)=643.497 E(IMPR)=148.039 E(VDW )=776.009 E(ELEC)=-15929.008 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=18.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2897.911 E(kin)=5759.108 temperature=388.670 | | Etotal =-8657.019 grad(E)=34.324 E(BOND)=2286.055 E(ANGL)=1525.522 | | E(DIHE)=630.334 E(IMPR)=151.761 E(VDW )=653.098 E(ELEC)=-15499.167 | | E(HARM)=1565.702 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=21.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4104.915 E(kin)=5454.796 temperature=368.132 | | Etotal =-9559.711 grad(E)=32.159 E(BOND)=2009.186 E(ANGL)=1452.281 | | E(DIHE)=632.694 E(IMPR)=146.895 E(VDW )=761.812 E(ELEC)=-15794.297 | | E(HARM)=1205.426 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=20.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=966.420 E(kin)=237.356 temperature=16.019 | | Etotal =847.802 grad(E)=1.576 E(BOND)=158.005 E(ANGL)=103.688 | | E(DIHE)=3.910 E(IMPR)=7.199 E(VDW )=83.884 E(ELEC)=207.178 | | E(HARM)=529.854 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2969.919 E(kin)=5884.205 temperature=397.112 | | Etotal =-8854.124 grad(E)=34.213 E(BOND)=2194.254 E(ANGL)=1617.498 | | E(DIHE)=626.345 E(IMPR)=152.201 E(VDW )=812.638 E(ELEC)=-15738.586 | | E(HARM)=1454.840 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=19.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2921.285 E(kin)=5941.966 temperature=401.010 | | Etotal =-8863.251 grad(E)=33.863 E(BOND)=2184.785 E(ANGL)=1583.149 | | E(DIHE)=629.307 E(IMPR)=146.656 E(VDW )=719.454 E(ELEC)=-15598.207 | | E(HARM)=1443.233 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.786 E(kin)=88.156 temperature=5.949 | | Etotal =95.874 grad(E)=0.591 E(BOND)=100.149 E(ANGL)=46.213 | | E(DIHE)=4.262 E(IMPR)=7.684 E(VDW )=48.723 E(ELEC)=91.924 | | E(HARM)=35.343 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=3.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3513.100 E(kin)=5698.381 temperature=384.571 | | Etotal =-9211.481 grad(E)=33.011 E(BOND)=2096.985 E(ANGL)=1517.715 | | E(DIHE)=631.001 E(IMPR)=146.776 E(VDW )=740.633 E(ELEC)=-15696.252 | | E(HARM)=1324.329 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=904.587 E(kin)=302.305 temperature=20.402 | | Etotal =696.595 grad(E)=1.464 E(BOND)=158.766 E(ANGL)=103.562 | | E(DIHE)=4.427 E(IMPR)=7.446 E(VDW )=71.790 E(ELEC)=187.881 | | E(HARM)=393.872 E(CDIH)=1.900 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 483757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2903.518 E(kin)=5955.344 temperature=401.913 | | Etotal =-8858.862 grad(E)=33.858 E(BOND)=2094.224 E(ANGL)=1554.845 | | E(DIHE)=640.137 E(IMPR)=159.529 E(VDW )=668.604 E(ELEC)=-15432.077 | | E(HARM)=1422.724 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=26.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2945.970 E(kin)=5917.551 temperature=399.363 | | Etotal =-8863.521 grad(E)=33.777 E(BOND)=2156.482 E(ANGL)=1573.025 | | E(DIHE)=633.446 E(IMPR)=145.565 E(VDW )=759.956 E(ELEC)=-15606.347 | | E(HARM)=1443.013 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=22.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.285 E(kin)=66.176 temperature=4.466 | | Etotal =70.047 grad(E)=0.402 E(BOND)=81.823 E(ANGL)=45.391 | | E(DIHE)=4.122 E(IMPR)=9.672 E(VDW )=60.795 E(ELEC)=97.624 | | E(HARM)=12.883 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3324.057 E(kin)=5771.438 temperature=389.502 | | Etotal =-9095.494 grad(E)=33.266 E(BOND)=2116.817 E(ANGL)=1536.152 | | E(DIHE)=631.816 E(IMPR)=146.372 E(VDW )=747.074 E(ELEC)=-15666.284 | | E(HARM)=1363.890 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=785.671 E(kin)=270.296 temperature=18.242 | | Etotal =593.327 grad(E)=1.270 E(BOND)=140.793 E(ANGL)=92.286 | | E(DIHE)=4.479 E(IMPR)=8.275 E(VDW )=68.926 E(ELEC)=168.837 | | E(HARM)=326.510 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=2.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2983.624 E(kin)=6141.327 temperature=414.465 | | Etotal =-9124.951 grad(E)=32.380 E(BOND)=2080.029 E(ANGL)=1478.926 | | E(DIHE)=642.959 E(IMPR)=163.856 E(VDW )=762.293 E(ELEC)=-15666.865 | | E(HARM)=1379.842 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=31.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.065 E(kin)=5943.333 temperature=401.103 | | Etotal =-8879.398 grad(E)=33.720 E(BOND)=2165.803 E(ANGL)=1562.564 | | E(DIHE)=647.065 E(IMPR)=159.046 E(VDW )=716.019 E(ELEC)=-15586.912 | | E(HARM)=1427.214 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=21.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.942 E(kin)=80.169 temperature=5.410 | | Etotal =84.332 grad(E)=0.690 E(BOND)=88.534 E(ANGL)=49.381 | | E(DIHE)=3.519 E(IMPR)=2.573 E(VDW )=29.733 E(ELEC)=73.961 | | E(HARM)=21.909 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3227.059 E(kin)=5814.411 temperature=392.402 | | Etotal =-9041.470 grad(E)=33.380 E(BOND)=2129.064 E(ANGL)=1542.755 | | E(DIHE)=635.628 E(IMPR)=149.541 E(VDW )=739.310 E(ELEC)=-15646.441 | | E(HARM)=1379.721 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=21.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=700.891 E(kin)=248.882 temperature=16.796 | | Etotal =523.987 grad(E)=1.169 E(BOND)=131.440 E(ANGL)=84.427 | | E(DIHE)=7.857 E(IMPR)=9.118 E(VDW )=62.968 E(ELEC)=154.687 | | E(HARM)=284.304 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.92057 -6.71563 24.07191 velocity [A/ps] : 0.00641 0.01632 0.00911 ang. mom. [amu A/ps] : 82115.60974 274199.50780-115913.48864 kin. ener. [Kcal/mol] : 0.11601 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.92057 -6.71563 24.07191 velocity [A/ps] : -0.03042 -0.00731 -0.02151 ang. mom. [amu A/ps] : 202105.34159 238879.81497 50707.52633 kin. ener. [Kcal/mol] : 0.42817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.92057 -6.71563 24.07191 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)=-3183.858 E(kin)=7320.935 temperature=494.074 | | Etotal =-10504.793 grad(E)=31.883 E(BOND)=2080.029 E(ANGL)=1478.926 | | E(DIHE)=642.959 E(IMPR)=163.856 E(VDW )=762.293 E(ELEC)=-15666.865 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=31.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=205.726 E(kin)=7274.007 temperature=490.907 | | Etotal =-7068.281 grad(E)=38.293 E(BOND)=2773.715 E(ANGL)=1895.639 | | E(DIHE)=648.832 E(IMPR)=171.226 E(VDW )=584.553 E(ELEC)=-15133.834 | | E(HARM)=1956.682 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1260.045 E(kin)=6852.737 temperature=462.476 | | Etotal =-8112.782 grad(E)=36.268 E(BOND)=2502.266 E(ANGL)=1790.812 | | E(DIHE)=650.846 E(IMPR)=168.618 E(VDW )=725.476 E(ELEC)=-15454.376 | | E(HARM)=1471.336 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=23.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1135.828 E(kin)=250.335 temperature=16.895 | | Etotal =1015.785 grad(E)=1.570 E(BOND)=169.753 E(ANGL)=116.094 | | E(DIHE)=5.099 E(IMPR)=3.996 E(VDW )=103.464 E(ELEC)=194.794 | | E(HARM)=671.472 E(CDIH)=3.586 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 | ------------------------------------------------------------------------------- NBONDS: found 484073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=89.682 E(kin)=7477.155 temperature=504.617 | | Etotal =-7387.473 grad(E)=38.336 E(BOND)=2778.542 E(ANGL)=1963.243 | | E(DIHE)=643.996 E(IMPR)=170.688 E(VDW )=805.449 E(ELEC)=-15458.685 | | E(HARM)=1679.772 E(CDIH)=11.297 E(NCS )=0.000 E(NOE )=18.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=177.887 E(kin)=7434.472 temperature=501.736 | | Etotal =-7256.585 grad(E)=38.172 E(BOND)=2744.459 E(ANGL)=1939.667 | | E(DIHE)=651.199 E(IMPR)=168.284 E(VDW )=708.590 E(ELEC)=-15239.074 | | E(HARM)=1739.931 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=20.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.797 E(kin)=57.880 temperature=3.906 | | Etotal =86.963 grad(E)=0.286 E(BOND)=64.827 E(ANGL)=45.993 | | E(DIHE)=4.934 E(IMPR)=2.361 E(VDW )=86.715 E(ELEC)=111.523 | | E(HARM)=73.276 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-541.079 E(kin)=7143.605 temperature=482.106 | | Etotal =-7684.683 grad(E)=37.220 E(BOND)=2623.362 E(ANGL)=1865.240 | | E(DIHE)=651.023 E(IMPR)=168.451 E(VDW )=717.033 E(ELEC)=-15346.725 | | E(HARM)=1605.633 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=22.422 | | 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 100 steps ----------------------- | E(kin)+E(total)=1078.746 E(kin)=342.947 temperature=23.145 | | Etotal =838.426 grad(E)=1.476 E(BOND)=176.561 E(ANGL)=115.482 | | E(DIHE)=5.021 E(IMPR)=3.286 E(VDW )=95.830 E(ELEC)=191.780 | | E(HARM)=496.143 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=199.031 E(kin)=7381.544 temperature=498.164 | | Etotal =-7182.513 grad(E)=38.297 E(BOND)=2622.688 E(ANGL)=2076.002 | | E(DIHE)=632.771 E(IMPR)=159.020 E(VDW )=708.313 E(ELEC)=-15191.289 | | E(HARM)=1775.216 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=26.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=90.797 E(kin)=7386.635 temperature=498.508 | | Etotal =-7295.838 grad(E)=38.100 E(BOND)=2704.463 E(ANGL)=1939.644 | | E(DIHE)=638.873 E(IMPR)=160.676 E(VDW )=763.869 E(ELEC)=-15297.943 | | E(HARM)=1767.122 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=20.854 | | 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)=50.921 E(kin)=56.965 temperature=3.844 | | Etotal =87.201 grad(E)=0.382 E(BOND)=51.902 E(ANGL)=56.558 | | E(DIHE)=4.520 E(IMPR)=7.305 E(VDW )=29.488 E(ELEC)=60.288 | | E(HARM)=33.335 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=3.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-330.453 E(kin)=7224.615 temperature=487.573 | | Etotal =-7555.068 grad(E)=37.513 E(BOND)=2650.396 E(ANGL)=1890.041 | | E(DIHE)=646.973 E(IMPR)=165.859 E(VDW )=732.645 E(ELEC)=-15330.464 | | E(HARM)=1659.463 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=21.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=930.261 E(kin)=304.328 temperature=20.538 | | Etotal =710.474 grad(E)=1.294 E(BOND)=152.125 E(ANGL)=105.769 | | E(DIHE)=7.511 E(IMPR)=6.199 E(VDW )=83.064 E(ELEC)=162.050 | | E(HARM)=412.639 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=3.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=197.112 E(kin)=7548.009 temperature=509.399 | | Etotal =-7350.897 grad(E)=37.194 E(BOND)=2696.429 E(ANGL)=1876.147 | | E(DIHE)=641.358 E(IMPR)=188.736 E(VDW )=746.364 E(ELEC)=-15319.700 | | E(HARM)=1788.932 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=24.752 | | 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)=174.013 E(kin)=7412.096 temperature=500.226 | | Etotal =-7238.083 grad(E)=38.143 E(BOND)=2714.511 E(ANGL)=1949.983 | | E(DIHE)=633.588 E(IMPR)=182.869 E(VDW )=698.436 E(ELEC)=-15215.190 | | E(HARM)=1760.688 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=28.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.694 E(kin)=61.825 temperature=4.172 | | Etotal =64.017 grad(E)=0.509 E(BOND)=53.540 E(ANGL)=47.875 | | E(DIHE)=5.410 E(IMPR)=7.424 E(VDW )=25.034 E(ELEC)=60.131 | | E(HARM)=20.586 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-204.337 E(kin)=7271.485 temperature=490.737 | | Etotal =-7475.822 grad(E)=37.671 E(BOND)=2666.425 E(ANGL)=1905.027 | | E(DIHE)=643.627 E(IMPR)=170.112 E(VDW )=724.093 E(ELEC)=-15301.646 | | E(HARM)=1684.769 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=23.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=834.789 E(kin)=277.502 temperature=18.728 | | Etotal =631.225 grad(E)=1.181 E(BOND)=137.273 E(ANGL)=98.169 | | E(DIHE)=9.123 E(IMPR)=9.841 E(VDW )=74.504 E(ELEC)=151.956 | | E(HARM)=360.181 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=5.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.00760 -0.02268 0.07761 ang. mom. [amu A/ps] : 295848.37017 226326.18470-194357.79075 kin. ener. [Kcal/mol] : 1.95913 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.04066 -0.02906 0.02843 ang. mom. [amu A/ps] :-208796.78488 -95764.94847-163351.47659 kin. ener. [Kcal/mol] : 0.98194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 483704 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)=-371.784 E(kin)=7485.330 temperature=505.169 | | Etotal =-7857.114 grad(E)=36.651 E(BOND)=2696.429 E(ANGL)=1876.147 | | E(DIHE)=1924.074 E(IMPR)=188.736 E(VDW )=746.364 E(ELEC)=-15319.700 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=24.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-433.861 E(kin)=7497.925 temperature=506.019 | | Etotal =-7931.786 grad(E)=36.645 E(BOND)=2461.635 E(ANGL)=2007.210 | | E(DIHE)=1601.363 E(IMPR)=201.237 E(VDW )=518.614 E(ELEC)=-14773.205 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=36.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-381.057 E(kin)=7416.323 temperature=500.511 | | Etotal =-7797.380 grad(E)=37.088 E(BOND)=2559.913 E(ANGL)=2006.007 | | E(DIHE)=1720.290 E(IMPR)=209.289 E(VDW )=750.238 E(ELEC)=-15088.903 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=34.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.814 E(kin)=106.577 temperature=7.193 | | Etotal =116.411 grad(E)=0.593 E(BOND)=68.995 E(ANGL)=60.659 | | E(DIHE)=92.129 E(IMPR)=9.726 E(VDW )=119.145 E(ELEC)=171.649 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=5.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-515.526 E(kin)=7431.703 temperature=501.549 | | Etotal =-7947.229 grad(E)=37.718 E(BOND)=2512.339 E(ANGL)=2140.045 | | E(DIHE)=1546.101 E(IMPR)=216.983 E(VDW )=411.909 E(ELEC)=-14822.310 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=35.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-497.816 E(kin)=7421.920 temperature=500.889 | | Etotal =-7919.736 grad(E)=36.976 E(BOND)=2516.282 E(ANGL)=2090.566 | | E(DIHE)=1556.761 E(IMPR)=207.492 E(VDW )=423.111 E(ELEC)=-14759.790 | | E(HARM)=0.000 E(CDIH)=13.393 E(NCS )=0.000 E(NOE )=32.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.315 E(kin)=73.350 temperature=4.950 | | Etotal =71.871 grad(E)=0.457 E(BOND)=59.238 E(ANGL)=62.275 | | E(DIHE)=14.425 E(IMPR)=7.405 E(VDW )=42.930 E(ELEC)=34.080 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-439.437 E(kin)=7419.122 temperature=500.700 | | Etotal =-7858.558 grad(E)=37.032 E(BOND)=2538.097 E(ANGL)=2048.286 | | E(DIHE)=1638.526 E(IMPR)=208.390 E(VDW )=586.674 E(ELEC)=-14924.347 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=33.586 | | 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 100 steps ----------------------- | E(kin)+E(total)=72.602 E(kin)=91.527 temperature=6.177 | | Etotal =114.461 grad(E)=0.532 E(BOND)=67.902 E(ANGL)=74.609 | | E(DIHE)=105.040 E(IMPR)=8.690 E(VDW )=186.473 E(ELEC)=205.891 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-673.022 E(kin)=7493.773 temperature=505.738 | | Etotal =-8166.796 grad(E)=36.885 E(BOND)=2403.590 E(ANGL)=2189.017 | | E(DIHE)=1544.098 E(IMPR)=217.065 E(VDW )=397.291 E(ELEC)=-14977.887 | | E(HARM)=0.000 E(CDIH)=25.534 E(NCS )=0.000 E(NOE )=34.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-630.002 E(kin)=7429.355 temperature=501.391 | | Etotal =-8059.357 grad(E)=36.742 E(BOND)=2487.660 E(ANGL)=2118.003 | | E(DIHE)=1564.466 E(IMPR)=213.126 E(VDW )=382.684 E(ELEC)=-14873.384 | | E(HARM)=0.000 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=29.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.303 E(kin)=78.497 temperature=5.298 | | Etotal =86.821 grad(E)=0.529 E(BOND)=59.576 E(ANGL)=48.831 | | E(DIHE)=8.563 E(IMPR)=9.335 E(VDW )=10.783 E(ELEC)=51.165 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-502.958 E(kin)=7422.533 temperature=500.931 | | Etotal =-7925.491 grad(E)=36.935 E(BOND)=2521.285 E(ANGL)=2071.525 | | E(DIHE)=1613.839 E(IMPR)=209.969 E(VDW )=518.677 E(ELEC)=-14907.359 | | E(HARM)=0.000 E(CDIH)=14.199 E(NCS )=0.000 E(NOE )=32.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.900 E(kin)=87.533 temperature=5.907 | | Etotal =142.151 grad(E)=0.548 E(BOND)=69.442 E(ANGL)=74.739 | | E(DIHE)=92.730 E(IMPR)=9.186 E(VDW )=180.187 E(ELEC)=172.368 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-986.835 E(kin)=7421.882 temperature=500.887 | | Etotal =-8408.717 grad(E)=36.032 E(BOND)=2411.696 E(ANGL)=2138.962 | | E(DIHE)=1509.851 E(IMPR)=226.026 E(VDW )=524.060 E(ELEC)=-15278.365 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=42.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-838.601 E(kin)=7444.453 temperature=502.410 | | Etotal =-8283.054 grad(E)=36.468 E(BOND)=2461.340 E(ANGL)=2107.028 | | E(DIHE)=1540.100 E(IMPR)=224.504 E(VDW )=485.447 E(ELEC)=-15160.558 | | E(HARM)=0.000 E(CDIH)=18.082 E(NCS )=0.000 E(NOE )=41.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.013 E(kin)=62.220 temperature=4.199 | | Etotal =95.739 grad(E)=0.325 E(BOND)=51.325 E(ANGL)=50.855 | | E(DIHE)=20.455 E(IMPR)=12.095 E(VDW )=32.028 E(ELEC)=81.454 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=5.633 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-586.869 E(kin)=7428.013 temperature=501.300 | | Etotal =-8014.882 grad(E)=36.818 E(BOND)=2506.298 E(ANGL)=2080.401 | | E(DIHE)=1595.404 E(IMPR)=213.603 E(VDW )=510.370 E(ELEC)=-14970.659 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=34.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.302 E(kin)=82.489 temperature=5.567 | | Etotal =203.516 grad(E)=0.541 E(BOND)=70.349 E(ANGL)=71.220 | | E(DIHE)=87.025 E(IMPR)=11.810 E(VDW )=157.525 E(ELEC)=189.637 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1151.496 E(kin)=7547.543 temperature=509.367 | | Etotal =-8699.039 grad(E)=35.562 E(BOND)=2373.799 E(ANGL)=2050.671 | | E(DIHE)=1519.593 E(IMPR)=230.186 E(VDW )=541.356 E(ELEC)=-15473.048 | | E(HARM)=0.000 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=42.067 | | 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)=-1028.541 E(kin)=7431.012 temperature=501.503 | | Etotal =-8459.553 grad(E)=36.293 E(BOND)=2445.072 E(ANGL)=2139.625 | | E(DIHE)=1517.594 E(IMPR)=224.073 E(VDW )=517.230 E(ELEC)=-15359.578 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=39.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.846 E(kin)=54.064 temperature=3.649 | | Etotal =85.395 grad(E)=0.316 E(BOND)=45.532 E(ANGL)=37.376 | | E(DIHE)=8.403 E(IMPR)=7.227 E(VDW )=22.638 E(ELEC)=51.708 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-675.203 E(kin)=7428.613 temperature=501.341 | | Etotal =-8103.816 grad(E)=36.713 E(BOND)=2494.053 E(ANGL)=2092.246 | | E(DIHE)=1579.842 E(IMPR)=215.697 E(VDW )=511.742 E(ELEC)=-15048.443 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=35.477 | | E(COUP)=0.000 E(CARB)=0.000 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)=239.044 E(kin)=77.650 temperature=5.240 | | Etotal =257.353 grad(E)=0.546 E(BOND)=70.524 E(ANGL)=69.989 | | E(DIHE)=83.913 E(IMPR)=11.814 E(VDW )=141.284 E(ELEC)=231.313 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=6.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1393.405 E(kin)=7362.523 temperature=496.881 | | Etotal =-8755.929 grad(E)=35.853 E(BOND)=2450.729 E(ANGL)=2020.258 | | E(DIHE)=1526.157 E(IMPR)=203.879 E(VDW )=587.993 E(ELEC)=-15589.047 | | E(HARM)=0.000 E(CDIH)=16.311 E(NCS )=0.000 E(NOE )=27.790 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1286.546 E(kin)=7435.491 temperature=501.805 | | Etotal =-8722.037 grad(E)=35.946 E(BOND)=2404.713 E(ANGL)=2056.855 | | E(DIHE)=1516.142 E(IMPR)=210.233 E(VDW )=575.720 E(ELEC)=-15529.952 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=28.426 | | 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)=71.181 E(kin)=53.551 temperature=3.614 | | Etotal =85.491 grad(E)=0.440 E(BOND)=42.462 E(ANGL)=35.147 | | E(DIHE)=11.602 E(IMPR)=8.014 E(VDW )=16.353 E(ELEC)=43.626 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-777.094 E(kin)=7429.759 temperature=501.418 | | Etotal =-8206.853 grad(E)=36.585 E(BOND)=2479.163 E(ANGL)=2086.347 | | E(DIHE)=1569.226 E(IMPR)=214.786 E(VDW )=522.405 E(ELEC)=-15128.694 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=34.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=316.814 E(kin)=74.224 temperature=5.009 | | Etotal =330.898 grad(E)=0.602 E(BOND)=74.523 E(ANGL)=66.797 | | E(DIHE)=80.336 E(IMPR)=11.452 E(VDW )=131.330 E(ELEC)=277.681 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1394.909 E(kin)=7440.839 temperature=502.166 | | Etotal =-8835.748 grad(E)=35.722 E(BOND)=2412.237 E(ANGL)=2089.253 | | E(DIHE)=1494.087 E(IMPR)=236.339 E(VDW )=494.514 E(ELEC)=-15613.840 | | E(HARM)=0.000 E(CDIH)=18.045 E(NCS )=0.000 E(NOE )=33.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1384.373 E(kin)=7410.152 temperature=500.095 | | Etotal =-8794.525 grad(E)=35.890 E(BOND)=2397.291 E(ANGL)=2048.047 | | E(DIHE)=1500.171 E(IMPR)=223.507 E(VDW )=533.081 E(ELEC)=-15543.964 | | E(HARM)=0.000 E(CDIH)=18.978 E(NCS )=0.000 E(NOE )=28.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.915 E(kin)=40.912 temperature=2.761 | | Etotal =41.608 grad(E)=0.243 E(BOND)=44.122 E(ANGL)=30.835 | | E(DIHE)=14.586 E(IMPR)=8.939 E(VDW )=34.638 E(ELEC)=30.771 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-863.848 E(kin)=7426.958 temperature=501.229 | | Etotal =-8290.806 grad(E)=36.486 E(BOND)=2467.467 E(ANGL)=2080.876 | | E(DIHE)=1559.361 E(IMPR)=216.032 E(VDW )=523.930 E(ELEC)=-15188.018 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=33.454 | | 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 350 steps ----------------------- | E(kin)+E(total)=362.235 E(kin)=70.770 temperature=4.776 | | Etotal =369.307 grad(E)=0.615 E(BOND)=76.546 E(ANGL)=64.342 | | E(DIHE)=78.398 E(IMPR)=11.539 E(VDW )=122.347 E(ELEC)=295.539 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=7.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1379.964 E(kin)=7463.447 temperature=503.692 | | Etotal =-8843.412 grad(E)=35.487 E(BOND)=2400.306 E(ANGL)=2134.789 | | E(DIHE)=1523.441 E(IMPR)=233.273 E(VDW )=457.161 E(ELEC)=-15644.956 | | E(HARM)=0.000 E(CDIH)=21.087 E(NCS )=0.000 E(NOE )=31.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1356.321 E(kin)=7407.872 temperature=499.941 | | Etotal =-8764.193 grad(E)=35.845 E(BOND)=2397.948 E(ANGL)=2132.778 | | E(DIHE)=1504.104 E(IMPR)=237.071 E(VDW )=491.311 E(ELEC)=-15573.028 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=30.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.085 E(kin)=38.461 temperature=2.596 | | Etotal =50.338 grad(E)=0.202 E(BOND)=37.208 E(ANGL)=31.684 | | E(DIHE)=8.848 E(IMPR)=7.260 E(VDW )=16.822 E(ELEC)=29.263 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-925.407 E(kin)=7424.572 temperature=501.068 | | Etotal =-8349.979 grad(E)=36.406 E(BOND)=2458.777 E(ANGL)=2087.364 | | E(DIHE)=1552.453 E(IMPR)=218.662 E(VDW )=519.853 E(ELEC)=-15236.145 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=33.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=376.179 E(kin)=67.875 temperature=4.581 | | Etotal =379.692 grad(E)=0.617 E(BOND)=76.344 E(ANGL)=63.581 | | E(DIHE)=75.642 E(IMPR)=13.096 E(VDW )=115.107 E(ELEC)=304.541 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=6.919 | | 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 527023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1492.967 E(kin)=7477.092 temperature=504.613 | | Etotal =-8970.059 grad(E)=35.218 E(BOND)=2298.182 E(ANGL)=2070.529 | | E(DIHE)=1524.022 E(IMPR)=241.837 E(VDW )=474.778 E(ELEC)=-15614.771 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=23.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1447.683 E(kin)=7421.769 temperature=500.879 | | Etotal =-8869.452 grad(E)=35.778 E(BOND)=2386.383 E(ANGL)=2049.589 | | E(DIHE)=1524.121 E(IMPR)=244.978 E(VDW )=490.712 E(ELEC)=-15610.405 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.210 E(kin)=39.691 temperature=2.679 | | Etotal =52.250 grad(E)=0.214 E(BOND)=43.175 E(ANGL)=28.293 | | E(DIHE)=14.056 E(IMPR)=6.962 E(VDW )=14.457 E(ELEC)=21.842 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-983.438 E(kin)=7424.261 temperature=501.047 | | Etotal =-8407.699 grad(E)=36.336 E(BOND)=2450.733 E(ANGL)=2083.166 | | E(DIHE)=1549.305 E(IMPR)=221.586 E(VDW )=516.615 E(ELEC)=-15277.729 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=32.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=391.034 E(kin)=65.353 temperature=4.411 | | Etotal =393.831 grad(E)=0.619 E(BOND)=76.848 E(ANGL)=61.832 | | E(DIHE)=72.022 E(IMPR)=15.041 E(VDW )=109.016 E(ELEC)=310.366 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=6.928 | | 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 536734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1482.698 E(kin)=7385.747 temperature=498.448 | | Etotal =-8868.444 grad(E)=36.007 E(BOND)=2381.328 E(ANGL)=2124.160 | | E(DIHE)=1495.118 E(IMPR)=271.671 E(VDW )=423.201 E(ELEC)=-15593.976 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1504.168 E(kin)=7408.068 temperature=499.954 | | Etotal =-8912.236 grad(E)=35.685 E(BOND)=2374.565 E(ANGL)=2074.920 | | E(DIHE)=1515.451 E(IMPR)=251.795 E(VDW )=450.943 E(ELEC)=-15618.754 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=24.201 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.009 E(kin)=40.565 temperature=2.738 | | Etotal =43.968 grad(E)=0.233 E(BOND)=33.773 E(ANGL)=32.514 | | E(DIHE)=7.467 E(IMPR)=8.940 E(VDW )=41.144 E(ELEC)=73.168 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=3.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1035.511 E(kin)=7422.641 temperature=500.938 | | Etotal =-8458.152 grad(E)=36.271 E(BOND)=2443.117 E(ANGL)=2082.342 | | E(DIHE)=1545.920 E(IMPR)=224.607 E(VDW )=510.048 E(ELEC)=-15311.832 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=31.905 | | E(COUP)=0.000 E(CARB)=0.000 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)=402.573 E(kin)=63.498 temperature=4.285 | | Etotal =403.356 grad(E)=0.623 E(BOND)=77.144 E(ANGL)=59.605 | | E(DIHE)=69.117 E(IMPR)=17.139 E(VDW )=106.082 E(ELEC)=312.565 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1757.619 E(kin)=7415.519 temperature=500.457 | | Etotal =-9173.138 grad(E)=35.559 E(BOND)=2347.021 E(ANGL)=2046.526 | | E(DIHE)=1505.736 E(IMPR)=241.709 E(VDW )=443.835 E(ELEC)=-15806.335 | | E(HARM)=0.000 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=33.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1664.724 E(kin)=7442.851 temperature=502.302 | | Etotal =-9107.575 grad(E)=35.493 E(BOND)=2363.951 E(ANGL)=2079.789 | | E(DIHE)=1485.809 E(IMPR)=255.363 E(VDW )=464.366 E(ELEC)=-15799.967 | | E(HARM)=0.000 E(CDIH)=15.287 E(NCS )=0.000 E(NOE )=27.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.674 E(kin)=49.348 temperature=3.330 | | Etotal =75.484 grad(E)=0.232 E(BOND)=27.895 E(ANGL)=36.751 | | E(DIHE)=8.299 E(IMPR)=9.240 E(VDW )=16.625 E(ELEC)=50.634 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=6.026 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1092.712 E(kin)=7424.479 temperature=501.062 | | Etotal =-8517.191 grad(E)=36.200 E(BOND)=2435.920 E(ANGL)=2082.110 | | E(DIHE)=1540.455 E(IMPR)=227.403 E(VDW )=505.895 E(ELEC)=-15356.208 | | E(HARM)=0.000 E(CDIH)=15.701 E(NCS )=0.000 E(NOE )=31.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=425.057 E(kin)=62.615 temperature=4.226 | | Etotal =428.111 grad(E)=0.639 E(BOND)=77.453 E(ANGL)=57.906 | | E(DIHE)=68.175 E(IMPR)=18.788 E(VDW )=102.117 E(ELEC)=329.758 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=7.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1837.213 E(kin)=7399.689 temperature=499.389 | | Etotal =-9236.903 grad(E)=35.113 E(BOND)=2319.715 E(ANGL)=2054.684 | | E(DIHE)=1495.178 E(IMPR)=220.373 E(VDW )=431.193 E(ELEC)=-15795.277 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=23.354 | | 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)=-1806.679 E(kin)=7416.756 temperature=500.541 | | Etotal =-9223.435 grad(E)=35.283 E(BOND)=2338.756 E(ANGL)=2069.425 | | E(DIHE)=1496.958 E(IMPR)=237.329 E(VDW )=439.456 E(ELEC)=-15851.319 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=30.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.860 E(kin)=43.668 temperature=2.947 | | Etotal =46.665 grad(E)=0.148 E(BOND)=33.562 E(ANGL)=24.969 | | E(DIHE)=4.655 E(IMPR)=6.346 E(VDW )=12.626 E(ELEC)=37.922 | | E(HARM)=0.000 E(CDIH)=3.252 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 600 steps ----------------------------- | E(kin)+E(total)=-1152.209 E(kin)=7423.835 temperature=501.018 | | Etotal =-8576.044 grad(E)=36.124 E(BOND)=2427.823 E(ANGL)=2081.053 | | E(DIHE)=1536.830 E(IMPR)=228.230 E(VDW )=500.358 E(ELEC)=-15397.467 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=31.439 | | 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 600 steps ----------------------- | E(kin)+E(total)=452.361 E(kin)=61.297 temperature=4.137 | | Etotal =454.190 grad(E)=0.663 E(BOND)=79.461 E(ANGL)=56.017 | | E(DIHE)=66.384 E(IMPR)=18.288 E(VDW )=99.546 E(ELEC)=344.274 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=6.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1935.343 E(kin)=7503.121 temperature=506.369 | | Etotal =-9438.464 grad(E)=34.845 E(BOND)=2277.553 E(ANGL)=2043.262 | | E(DIHE)=1501.385 E(IMPR)=225.677 E(VDW )=362.113 E(ELEC)=-15882.916 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=23.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.526 E(kin)=7423.824 temperature=501.018 | | Etotal =-9317.350 grad(E)=35.128 E(BOND)=2322.665 E(ANGL)=2058.985 | | E(DIHE)=1502.777 E(IMPR)=224.235 E(VDW )=379.909 E(ELEC)=-15849.253 | | E(HARM)=0.000 E(CDIH)=17.996 E(NCS )=0.000 E(NOE )=25.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.599 E(kin)=38.859 temperature=2.622 | | Etotal =56.695 grad(E)=0.167 E(BOND)=29.899 E(ANGL)=24.841 | | E(DIHE)=11.276 E(IMPR)=7.980 E(VDW )=30.091 E(ELEC)=50.025 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=3.816 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1209.234 E(kin)=7423.834 temperature=501.018 | | Etotal =-8633.068 grad(E)=36.047 E(BOND)=2419.734 E(ANGL)=2079.355 | | E(DIHE)=1534.211 E(IMPR)=227.923 E(VDW )=491.093 E(ELEC)=-15432.220 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=30.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=477.575 E(kin)=59.871 temperature=4.041 | | Etotal =479.257 grad(E)=0.692 E(BOND)=81.745 E(ANGL)=54.576 | | E(DIHE)=64.498 E(IMPR)=17.741 E(VDW )=101.227 E(ELEC)=352.268 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=6.990 | | 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 570617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1911.256 E(kin)=7476.253 temperature=504.556 | | Etotal =-9387.509 grad(E)=34.944 E(BOND)=2290.088 E(ANGL)=2096.168 | | E(DIHE)=1521.383 E(IMPR)=219.628 E(VDW )=420.621 E(ELEC)=-15980.166 | | E(HARM)=0.000 E(CDIH)=24.214 E(NCS )=0.000 E(NOE )=20.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.752 E(kin)=7404.751 temperature=499.730 | | Etotal =-9294.504 grad(E)=35.157 E(BOND)=2327.111 E(ANGL)=2104.415 | | E(DIHE)=1502.282 E(IMPR)=223.914 E(VDW )=408.929 E(ELEC)=-15908.042 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=28.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.685 E(kin)=46.302 temperature=3.125 | | Etotal =67.049 grad(E)=0.153 E(BOND)=32.537 E(ANGL)=33.530 | | E(DIHE)=12.689 E(IMPR)=5.520 E(VDW )=22.824 E(ELEC)=52.880 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1257.842 E(kin)=7422.471 temperature=500.926 | | Etotal =-8680.313 grad(E)=35.984 E(BOND)=2413.118 E(ANGL)=2081.145 | | E(DIHE)=1531.930 E(IMPR)=227.636 E(VDW )=485.224 E(ELEC)=-15466.207 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=30.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=492.687 E(kin)=59.209 temperature=3.996 | | Etotal =492.565 grad(E)=0.706 E(BOND)=82.763 E(ANGL)=53.738 | | E(DIHE)=62.785 E(IMPR)=17.190 E(VDW )=100.000 E(ELEC)=361.172 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2053.140 E(kin)=7451.274 temperature=502.870 | | Etotal =-9504.413 grad(E)=35.034 E(BOND)=2274.240 E(ANGL)=2034.047 | | E(DIHE)=1545.362 E(IMPR)=210.939 E(VDW )=380.937 E(ELEC)=-15997.472 | | E(HARM)=0.000 E(CDIH)=20.030 E(NCS )=0.000 E(NOE )=27.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.313 E(kin)=7426.647 temperature=501.208 | | Etotal =-9418.960 grad(E)=35.107 E(BOND)=2316.792 E(ANGL)=2050.220 | | E(DIHE)=1517.296 E(IMPR)=228.003 E(VDW )=444.642 E(ELEC)=-16018.620 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=24.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.739 E(kin)=41.360 temperature=2.791 | | Etotal =44.410 grad(E)=0.190 E(BOND)=32.355 E(ANGL)=33.014 | | E(DIHE)=11.312 E(IMPR)=8.091 E(VDW )=48.199 E(ELEC)=51.104 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=2.336 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1306.807 E(kin)=7422.750 temperature=500.945 | | Etotal =-8729.556 grad(E)=35.925 E(BOND)=2406.696 E(ANGL)=2079.083 | | E(DIHE)=1530.955 E(IMPR)=227.661 E(VDW )=482.518 E(ELEC)=-15503.034 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=510.070 E(kin)=58.199 temperature=3.928 | | Etotal =510.417 grad(E)=0.718 E(BOND)=83.905 E(ANGL)=53.174 | | E(DIHE)=60.836 E(IMPR)=16.739 E(VDW )=97.932 E(ELEC)=375.381 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=6.851 | | 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 586521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2025.234 E(kin)=7395.623 temperature=499.114 | | Etotal =-9420.857 grad(E)=35.005 E(BOND)=2285.180 E(ANGL)=2006.304 | | E(DIHE)=1510.460 E(IMPR)=220.314 E(VDW )=459.755 E(ELEC)=-15968.102 | | E(HARM)=0.000 E(CDIH)=29.613 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.493 E(kin)=7402.719 temperature=499.593 | | Etotal =-9467.212 grad(E)=35.021 E(BOND)=2306.061 E(ANGL)=1992.890 | | E(DIHE)=1518.674 E(IMPR)=210.753 E(VDW )=434.397 E(ELEC)=-15976.364 | | E(HARM)=0.000 E(CDIH)=19.459 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.822 E(kin)=31.837 temperature=2.149 | | Etotal =44.883 grad(E)=0.200 E(BOND)=29.155 E(ANGL)=31.695 | | E(DIHE)=13.393 E(IMPR)=5.594 E(VDW )=33.161 E(ELEC)=37.810 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=4.941 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1354.162 E(kin)=7421.498 temperature=500.861 | | Etotal =-8775.660 grad(E)=35.869 E(BOND)=2400.406 E(ANGL)=2073.696 | | E(DIHE)=1530.187 E(IMPR)=226.604 E(VDW )=479.511 E(ELEC)=-15532.618 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=30.118 | | 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 800 steps ----------------------- | E(kin)+E(total)=526.878 E(kin)=57.117 temperature=3.855 | | Etotal =525.596 grad(E)=0.731 E(BOND)=85.127 E(ANGL)=56.114 | | E(DIHE)=59.074 E(IMPR)=16.774 E(VDW )=95.894 E(ELEC)=381.209 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1964.742 E(kin)=7459.560 temperature=503.429 | | Etotal =-9424.302 grad(E)=35.178 E(BOND)=2327.628 E(ANGL)=2007.798 | | E(DIHE)=1502.456 E(IMPR)=226.309 E(VDW )=393.085 E(ELEC)=-15936.812 | | E(HARM)=0.000 E(CDIH)=23.622 E(NCS )=0.000 E(NOE )=31.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.499 E(kin)=7404.150 temperature=499.690 | | Etotal =-9405.648 grad(E)=35.124 E(BOND)=2320.838 E(ANGL)=2031.553 | | E(DIHE)=1501.920 E(IMPR)=218.890 E(VDW )=482.187 E(ELEC)=-16009.910 | | E(HARM)=0.000 E(CDIH)=19.968 E(NCS )=0.000 E(NOE )=28.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.924 E(kin)=30.497 temperature=2.058 | | Etotal =35.226 grad(E)=0.172 E(BOND)=34.487 E(ANGL)=35.980 | | E(DIHE)=5.746 E(IMPR)=6.570 E(VDW )=37.420 E(ELEC)=43.352 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1392.241 E(kin)=7420.477 temperature=500.792 | | Etotal =-8812.718 grad(E)=35.825 E(BOND)=2395.726 E(ANGL)=2071.217 | | E(DIHE)=1528.524 E(IMPR)=226.150 E(VDW )=479.668 E(ELEC)=-15560.694 | | E(HARM)=0.000 E(CDIH)=16.643 E(NCS )=0.000 E(NOE )=30.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=533.380 E(kin)=56.052 temperature=3.783 | | Etotal =531.081 grad(E)=0.731 E(BOND)=85.093 E(ANGL)=56.019 | | E(DIHE)=57.712 E(IMPR)=16.452 E(VDW )=93.475 E(ELEC)=386.646 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2133.911 E(kin)=7393.196 temperature=498.951 | | Etotal =-9527.108 grad(E)=35.215 E(BOND)=2328.327 E(ANGL)=2022.104 | | E(DIHE)=1534.814 E(IMPR)=226.673 E(VDW )=244.759 E(ELEC)=-15916.577 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=20.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2058.289 E(kin)=7427.941 temperature=501.296 | | Etotal =-9486.230 grad(E)=35.057 E(BOND)=2315.717 E(ANGL)=2047.858 | | E(DIHE)=1507.176 E(IMPR)=217.987 E(VDW )=351.986 E(ELEC)=-15964.774 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=19.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.085 E(kin)=30.582 temperature=2.064 | | Etotal =46.245 grad(E)=0.193 E(BOND)=32.477 E(ANGL)=35.678 | | E(DIHE)=8.423 E(IMPR)=5.808 E(VDW )=44.737 E(ELEC)=30.762 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=4.790 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1429.244 E(kin)=7420.892 temperature=500.820 | | Etotal =-8850.135 grad(E)=35.782 E(BOND)=2391.281 E(ANGL)=2069.920 | | E(DIHE)=1527.338 E(IMPR)=225.697 E(VDW )=472.575 E(ELEC)=-15583.142 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=29.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=540.413 E(kin)=54.974 temperature=3.710 | | Etotal =538.793 grad(E)=0.734 E(BOND)=85.047 E(ANGL)=55.345 | | E(DIHE)=56.333 E(IMPR)=16.155 E(VDW )=96.014 E(ELEC)=387.053 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=7.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2162.275 E(kin)=7450.406 temperature=502.812 | | Etotal =-9612.681 grad(E)=34.668 E(BOND)=2264.306 E(ANGL)=1988.944 | | E(DIHE)=1493.825 E(IMPR)=218.618 E(VDW )=269.012 E(ELEC)=-15895.144 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=29.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.762 E(kin)=7412.444 temperature=500.250 | | Etotal =-9560.206 grad(E)=34.978 E(BOND)=2299.363 E(ANGL)=2027.818 | | E(DIHE)=1505.943 E(IMPR)=215.110 E(VDW )=272.178 E(ELEC)=-15923.059 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=27.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.533 E(kin)=34.714 temperature=2.343 | | Etotal =35.249 grad(E)=0.183 E(BOND)=29.499 E(ANGL)=29.436 | | E(DIHE)=10.989 E(IMPR)=5.761 E(VDW )=14.429 E(ELEC)=18.569 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=5.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1467.060 E(kin)=7420.447 temperature=500.790 | | Etotal =-8887.508 grad(E)=35.740 E(BOND)=2386.443 E(ANGL)=2067.704 | | E(DIHE)=1526.212 E(IMPR)=225.140 E(VDW )=462.028 E(ELEC)=-15601.033 | | E(HARM)=0.000 E(CDIH)=16.667 E(NCS )=0.000 E(NOE )=29.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=549.933 E(kin)=54.130 temperature=3.653 | | Etotal =547.927 grad(E)=0.738 E(BOND)=85.554 E(ANGL)=55.099 | | E(DIHE)=55.096 E(IMPR)=15.956 E(VDW )=103.667 E(ELEC)=384.323 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2124.403 E(kin)=7422.297 temperature=500.915 | | Etotal =-9546.700 grad(E)=34.852 E(BOND)=2279.322 E(ANGL)=2087.669 | | E(DIHE)=1505.862 E(IMPR)=226.380 E(VDW )=325.336 E(ELEC)=-16011.871 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=24.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.953 E(kin)=7404.032 temperature=499.682 | | Etotal =-9485.985 grad(E)=35.057 E(BOND)=2316.766 E(ANGL)=2046.991 | | E(DIHE)=1505.609 E(IMPR)=222.000 E(VDW )=368.974 E(ELEC)=-15985.779 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=24.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.580 E(kin)=45.761 temperature=3.088 | | Etotal =55.391 grad(E)=0.229 E(BOND)=29.413 E(ANGL)=27.114 | | E(DIHE)=9.516 E(IMPR)=8.415 E(VDW )=51.471 E(ELEC)=54.854 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=3.979 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1497.805 E(kin)=7419.626 temperature=500.734 | | Etotal =-8917.431 grad(E)=35.706 E(BOND)=2382.959 E(ANGL)=2066.668 | | E(DIHE)=1525.182 E(IMPR)=224.983 E(VDW )=457.375 E(ELEC)=-15620.270 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=29.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=552.597 E(kin)=53.861 temperature=3.635 | | Etotal =549.891 grad(E)=0.736 E(BOND)=85.014 E(ANGL)=54.233 | | E(DIHE)=53.931 E(IMPR)=15.680 E(VDW )=103.698 E(ELEC)=384.058 | | E(HARM)=0.000 E(CDIH)=4.727 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 609258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2280.987 E(kin)=7404.429 temperature=499.709 | | Etotal =-9685.416 grad(E)=34.943 E(BOND)=2289.229 E(ANGL)=2033.049 | | E(DIHE)=1511.494 E(IMPR)=226.082 E(VDW )=269.614 E(ELEC)=-16056.838 | | E(HARM)=0.000 E(CDIH)=17.618 E(NCS )=0.000 E(NOE )=24.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2183.836 E(kin)=7427.920 temperature=501.294 | | Etotal =-9611.756 grad(E)=34.937 E(BOND)=2298.353 E(ANGL)=2039.669 | | E(DIHE)=1529.851 E(IMPR)=223.943 E(VDW )=332.659 E(ELEC)=-16080.161 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=28.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.852 E(kin)=31.842 temperature=2.149 | | Etotal =64.310 grad(E)=0.184 E(BOND)=25.022 E(ANGL)=33.455 | | E(DIHE)=12.350 E(IMPR)=8.133 E(VDW )=45.273 E(ELEC)=36.453 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1530.473 E(kin)=7420.021 temperature=500.761 | | Etotal =-8950.494 grad(E)=35.669 E(BOND)=2378.930 E(ANGL)=2065.382 | | E(DIHE)=1525.404 E(IMPR)=224.933 E(VDW )=451.436 E(ELEC)=-15642.170 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=29.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=558.829 E(kin)=53.050 temperature=3.580 | | Etotal =556.813 grad(E)=0.738 E(BOND)=85.074 E(ANGL)=53.736 | | E(DIHE)=52.709 E(IMPR)=15.406 E(VDW )=105.091 E(ELEC)=387.469 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=6.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2181.863 E(kin)=7456.199 temperature=503.203 | | Etotal =-9638.062 grad(E)=34.757 E(BOND)=2248.926 E(ANGL)=2112.709 | | E(DIHE)=1486.118 E(IMPR)=238.567 E(VDW )=323.692 E(ELEC)=-16096.871 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=34.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.131 E(kin)=7397.159 temperature=499.218 | | Etotal =-9574.290 grad(E)=35.044 E(BOND)=2302.176 E(ANGL)=2045.017 | | E(DIHE)=1502.277 E(IMPR)=238.053 E(VDW )=325.815 E(ELEC)=-16034.038 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=27.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.649 E(kin)=42.275 temperature=2.853 | | Etotal =56.314 grad(E)=0.175 E(BOND)=26.314 E(ANGL)=42.264 | | E(DIHE)=11.966 E(IMPR)=4.942 E(VDW )=32.839 E(ELEC)=26.689 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1559.867 E(kin)=7418.982 temperature=500.691 | | Etotal =-8978.849 grad(E)=35.641 E(BOND)=2375.442 E(ANGL)=2064.457 | | E(DIHE)=1524.353 E(IMPR)=225.530 E(VDW )=445.726 E(ELEC)=-15659.982 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=29.005 | | 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 1100 steps ----------------------- | E(kin)+E(total)=562.481 E(kin)=52.823 temperature=3.565 | | Etotal =559.442 grad(E)=0.733 E(BOND)=84.828 E(ANGL)=53.436 | | E(DIHE)=51.785 E(IMPR)=15.335 E(VDW )=106.188 E(ELEC)=387.302 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=6.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2116.155 E(kin)=7432.435 temperature=501.599 | | Etotal =-9548.590 grad(E)=35.104 E(BOND)=2337.453 E(ANGL)=2009.260 | | E(DIHE)=1483.514 E(IMPR)=212.789 E(VDW )=340.656 E(ELEC)=-15968.591 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.794 E(kin)=7401.411 temperature=499.505 | | Etotal =-9582.205 grad(E)=34.988 E(BOND)=2305.891 E(ANGL)=2057.091 | | E(DIHE)=1491.720 E(IMPR)=229.184 E(VDW )=347.710 E(ELEC)=-16056.031 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=26.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.102 E(kin)=41.565 temperature=2.805 | | Etotal =58.422 grad(E)=0.261 E(BOND)=37.938 E(ANGL)=28.965 | | E(DIHE)=5.732 E(IMPR)=7.864 E(VDW )=21.360 E(ELEC)=70.691 | | E(HARM)=0.000 E(CDIH)=3.607 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 1150 steps ----------------------------- | E(kin)+E(total)=-1586.863 E(kin)=7418.218 temperature=500.639 | | Etotal =-9005.082 grad(E)=35.612 E(BOND)=2372.418 E(ANGL)=2064.136 | | E(DIHE)=1522.934 E(IMPR)=225.688 E(VDW )=441.465 E(ELEC)=-15677.201 | | E(HARM)=0.000 E(CDIH)=16.563 E(NCS )=0.000 E(NOE )=28.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=564.561 E(kin)=52.507 temperature=3.544 | | Etotal =560.942 grad(E)=0.732 E(BOND)=84.538 E(ANGL)=52.631 | | E(DIHE)=51.096 E(IMPR)=15.105 E(VDW )=105.854 E(ELEC)=387.584 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2198.625 E(kin)=7489.086 temperature=505.422 | | Etotal =-9687.711 grad(E)=34.417 E(BOND)=2247.041 E(ANGL)=1964.557 | | E(DIHE)=1494.404 E(IMPR)=219.033 E(VDW )=317.426 E(ELEC)=-15963.841 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=20.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.784 E(kin)=7418.542 temperature=500.661 | | Etotal =-9593.327 grad(E)=34.960 E(BOND)=2302.903 E(ANGL)=2005.889 | | E(DIHE)=1488.263 E(IMPR)=213.569 E(VDW )=317.853 E(ELEC)=-15958.185 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=24.005 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.256 E(kin)=50.592 temperature=3.414 | | Etotal =48.350 grad(E)=0.250 E(BOND)=27.857 E(ANGL)=32.262 | | E(DIHE)=15.070 E(IMPR)=8.432 E(VDW )=11.827 E(ELEC)=21.487 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.155 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1611.360 E(kin)=7418.232 temperature=500.640 | | Etotal =-9029.592 grad(E)=35.585 E(BOND)=2369.521 E(ANGL)=2061.709 | | E(DIHE)=1521.490 E(IMPR)=225.183 E(VDW )=436.314 E(ELEC)=-15688.909 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=28.711 | | 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 1200 steps ----------------------- | E(kin)+E(total)=565.040 E(kin)=52.428 temperature=3.538 | | Etotal =561.658 grad(E)=0.730 E(BOND)=84.108 E(ANGL)=53.230 | | E(DIHE)=50.591 E(IMPR)=15.083 E(VDW )=106.556 E(ELEC)=383.581 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2165.123 E(kin)=7385.058 temperature=498.401 | | Etotal =-9550.181 grad(E)=35.024 E(BOND)=2295.695 E(ANGL)=2071.188 | | E(DIHE)=1482.698 E(IMPR)=227.544 E(VDW )=332.442 E(ELEC)=-16004.419 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=25.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.163 E(kin)=7403.862 temperature=499.670 | | Etotal =-9567.025 grad(E)=34.971 E(BOND)=2307.747 E(ANGL)=2012.000 | | E(DIHE)=1485.848 E(IMPR)=225.956 E(VDW )=349.947 E(ELEC)=-15986.106 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=18.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.613 E(kin)=40.733 temperature=2.749 | | Etotal =41.777 grad(E)=0.250 E(BOND)=31.582 E(ANGL)=39.144 | | E(DIHE)=5.269 E(IMPR)=7.831 E(VDW )=17.470 E(ELEC)=39.757 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1633.432 E(kin)=7417.657 temperature=500.601 | | Etotal =-9051.089 grad(E)=35.561 E(BOND)=2367.050 E(ANGL)=2059.721 | | E(DIHE)=1520.064 E(IMPR)=225.214 E(VDW )=432.859 E(ELEC)=-15700.797 | | E(HARM)=0.000 E(CDIH)=16.515 E(NCS )=0.000 E(NOE )=28.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=564.101 E(kin)=52.087 temperature=3.515 | | Etotal =560.360 grad(E)=0.727 E(BOND)=83.532 E(ANGL)=53.631 | | E(DIHE)=50.070 E(IMPR)=14.861 E(VDW )=105.823 E(ELEC)=380.400 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=7.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2152.994 E(kin)=7363.682 temperature=496.959 | | Etotal =-9516.676 grad(E)=35.367 E(BOND)=2351.776 E(ANGL)=2050.875 | | E(DIHE)=1506.210 E(IMPR)=233.037 E(VDW )=240.811 E(ELEC)=-15939.885 | | E(HARM)=0.000 E(CDIH)=22.323 E(NCS )=0.000 E(NOE )=18.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.716 E(kin)=7406.758 temperature=499.866 | | Etotal =-9541.474 grad(E)=35.061 E(BOND)=2310.803 E(ANGL)=2064.218 | | E(DIHE)=1492.515 E(IMPR)=230.882 E(VDW )=252.539 E(ELEC)=-15933.115 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=23.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.702 E(kin)=41.592 temperature=2.807 | | Etotal =44.907 grad(E)=0.317 E(BOND)=41.633 E(ANGL)=38.479 | | E(DIHE)=5.971 E(IMPR)=6.320 E(VDW )=25.963 E(ELEC)=30.895 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1652.712 E(kin)=7417.238 temperature=500.573 | | Etotal =-9069.950 grad(E)=35.541 E(BOND)=2364.887 E(ANGL)=2059.894 | | E(DIHE)=1519.004 E(IMPR)=225.432 E(VDW )=425.924 E(ELEC)=-15709.732 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=28.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=561.499 E(kin)=51.765 temperature=3.494 | | Etotal =557.581 grad(E)=0.722 E(BOND)=83.023 E(ANGL)=53.135 | | E(DIHE)=49.397 E(IMPR)=14.666 E(VDW )=109.528 E(ELEC)=375.727 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2076.437 E(kin)=7383.357 temperature=498.287 | | Etotal =-9459.793 grad(E)=35.184 E(BOND)=2358.234 E(ANGL)=2031.318 | | E(DIHE)=1479.616 E(IMPR)=227.806 E(VDW )=248.736 E(ELEC)=-15845.552 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2083.217 E(kin)=7399.085 temperature=499.348 | | Etotal =-9482.302 grad(E)=35.189 E(BOND)=2313.927 E(ANGL)=2042.395 | | E(DIHE)=1487.130 E(IMPR)=223.581 E(VDW )=277.899 E(ELEC)=-15874.015 | | E(HARM)=0.000 E(CDIH)=19.504 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.414 E(kin)=39.453 temperature=2.663 | | Etotal =42.476 grad(E)=0.284 E(BOND)=37.221 E(ANGL)=26.664 | | E(DIHE)=6.492 E(IMPR)=7.741 E(VDW )=16.743 E(ELEC)=32.894 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=4.972 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1668.657 E(kin)=7416.565 temperature=500.528 | | Etotal =-9085.222 grad(E)=35.528 E(BOND)=2362.999 E(ANGL)=2059.246 | | E(DIHE)=1517.824 E(IMPR)=225.364 E(VDW )=420.442 E(ELEC)=-15715.817 | | E(HARM)=0.000 E(CDIH)=16.640 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 1350 steps ----------------------- | E(kin)+E(total)=556.995 E(kin)=51.476 temperature=3.474 | | Etotal =552.733 grad(E)=0.713 E(BOND)=82.350 E(ANGL)=52.498 | | E(DIHE)=48.862 E(IMPR)=14.473 E(VDW )=111.103 E(ELEC)=370.061 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2120.078 E(kin)=7438.625 temperature=502.017 | | Etotal =-9558.703 grad(E)=34.961 E(BOND)=2326.615 E(ANGL)=1988.624 | | E(DIHE)=1488.457 E(IMPR)=215.523 E(VDW )=293.953 E(ELEC)=-15914.931 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=26.474 | | 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)=-2115.199 E(kin)=7415.833 temperature=500.478 | | Etotal =-9531.032 grad(E)=35.128 E(BOND)=2316.355 E(ANGL)=2026.670 | | E(DIHE)=1490.173 E(IMPR)=225.921 E(VDW )=253.691 E(ELEC)=-15886.062 | | E(HARM)=0.000 E(CDIH)=16.529 E(NCS )=0.000 E(NOE )=25.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.091 E(kin)=44.576 temperature=3.008 | | Etotal =53.163 grad(E)=0.271 E(BOND)=36.190 E(ANGL)=35.052 | | E(DIHE)=5.755 E(IMPR)=7.928 E(VDW )=33.496 E(ELEC)=48.395 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=3.028 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1684.605 E(kin)=7416.539 temperature=500.526 | | Etotal =-9101.144 grad(E)=35.514 E(BOND)=2361.334 E(ANGL)=2058.082 | | E(DIHE)=1516.836 E(IMPR)=225.384 E(VDW )=414.486 E(ELEC)=-15721.897 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=27.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=553.245 E(kin)=51.246 temperature=3.458 | | Etotal =549.133 grad(E)=0.706 E(BOND)=81.615 E(ANGL)=52.326 | | E(DIHE)=48.267 E(IMPR)=14.291 E(VDW )=113.581 E(ELEC)=364.878 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2101.192 E(kin)=7433.813 temperature=501.692 | | Etotal =-9535.005 grad(E)=35.223 E(BOND)=2357.950 E(ANGL)=2022.699 | | E(DIHE)=1482.994 E(IMPR)=234.326 E(VDW )=265.048 E(ELEC)=-15928.224 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=20.040 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2114.319 E(kin)=7406.671 temperature=499.860 | | Etotal =-9520.990 grad(E)=35.115 E(BOND)=2321.042 E(ANGL)=2051.033 | | E(DIHE)=1495.780 E(IMPR)=224.473 E(VDW )=292.530 E(ELEC)=-15944.760 | | E(HARM)=0.000 E(CDIH)=12.466 E(NCS )=0.000 E(NOE )=26.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.603 E(kin)=31.211 temperature=2.106 | | Etotal =30.553 grad(E)=0.155 E(BOND)=31.792 E(ANGL)=28.169 | | E(DIHE)=5.395 E(IMPR)=8.047 E(VDW )=28.535 E(ELEC)=43.373 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1699.423 E(kin)=7416.199 temperature=500.503 | | Etotal =-9115.622 grad(E)=35.500 E(BOND)=2359.944 E(ANGL)=2057.839 | | E(DIHE)=1516.110 E(IMPR)=225.352 E(VDW )=410.281 E(ELEC)=-15729.582 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=27.941 | | 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 1450 steps ----------------------- | E(kin)+E(total)=549.252 E(kin)=50.719 temperature=3.423 | | Etotal =545.023 grad(E)=0.699 E(BOND)=80.748 E(ANGL)=51.698 | | E(DIHE)=47.593 E(IMPR)=14.123 E(VDW )=113.926 E(ELEC)=360.921 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2076.598 E(kin)=7381.000 temperature=498.128 | | Etotal =-9457.599 grad(E)=35.153 E(BOND)=2339.358 E(ANGL)=2079.173 | | E(DIHE)=1475.200 E(IMPR)=232.316 E(VDW )=251.727 E(ELEC)=-15878.014 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=24.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.340 E(kin)=7404.494 temperature=499.713 | | Etotal =-9517.834 grad(E)=35.056 E(BOND)=2311.565 E(ANGL)=2050.967 | | E(DIHE)=1476.445 E(IMPR)=237.553 E(VDW )=245.828 E(ELEC)=-15879.039 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.352 E(kin)=38.074 temperature=2.570 | | Etotal =48.554 grad(E)=0.167 E(BOND)=40.721 E(ANGL)=26.903 | | E(DIHE)=7.312 E(IMPR)=5.374 E(VDW )=13.306 E(ELEC)=35.137 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=3.339 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1713.220 E(kin)=7415.809 temperature=500.477 | | Etotal =-9129.029 grad(E)=35.485 E(BOND)=2358.332 E(ANGL)=2057.610 | | E(DIHE)=1514.788 E(IMPR)=225.759 E(VDW )=404.799 E(ELEC)=-15734.564 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=545.138 E(kin)=50.393 temperature=3.401 | | Etotal =540.777 grad(E)=0.692 E(BOND)=80.210 E(ANGL)=51.080 | | E(DIHE)=47.351 E(IMPR)=14.092 E(VDW )=115.861 E(ELEC)=355.925 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=6.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2147.441 E(kin)=7490.840 temperature=505.540 | | Etotal =-9638.280 grad(E)=34.418 E(BOND)=2296.417 E(ANGL)=1990.559 | | E(DIHE)=1479.976 E(IMPR)=228.825 E(VDW )=328.184 E(ELEC)=-15995.016 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=20.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2108.247 E(kin)=7419.123 temperature=500.700 | | Etotal =-9527.370 grad(E)=35.027 E(BOND)=2313.243 E(ANGL)=2039.254 | | E(DIHE)=1465.942 E(IMPR)=223.336 E(VDW )=279.464 E(ELEC)=-15885.867 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=19.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.295 E(kin)=38.150 temperature=2.575 | | Etotal =49.738 grad(E)=0.298 E(BOND)=37.010 E(ANGL)=28.639 | | E(DIHE)=6.462 E(IMPR)=5.992 E(VDW )=35.274 E(ELEC)=50.372 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1725.963 E(kin)=7415.916 temperature=500.484 | | Etotal =-9141.878 grad(E)=35.471 E(BOND)=2356.877 E(ANGL)=2057.018 | | E(DIHE)=1513.212 E(IMPR)=225.681 E(VDW )=400.756 E(ELEC)=-15739.445 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=27.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=540.825 E(kin)=50.048 temperature=3.378 | | Etotal =536.693 grad(E)=0.688 E(BOND)=79.585 E(ANGL)=50.616 | | E(DIHE)=47.388 E(IMPR)=13.911 E(VDW )=116.281 E(ELEC)=351.273 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.770 | | 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 604885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2074.084 E(kin)=7465.871 temperature=503.855 | | Etotal =-9539.956 grad(E)=34.879 E(BOND)=2319.030 E(ANGL)=2019.796 | | E(DIHE)=1471.782 E(IMPR)=234.123 E(VDW )=389.455 E(ELEC)=-16016.023 | | E(HARM)=0.000 E(CDIH)=21.460 E(NCS )=0.000 E(NOE )=20.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.101 E(kin)=7400.120 temperature=499.418 | | Etotal =-9521.221 grad(E)=35.042 E(BOND)=2311.361 E(ANGL)=2032.960 | | E(DIHE)=1473.759 E(IMPR)=237.329 E(VDW )=362.191 E(ELEC)=-15978.419 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=23.463 | | 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)=36.653 E(kin)=37.610 temperature=2.538 | | Etotal =52.185 grad(E)=0.295 E(BOND)=31.981 E(ANGL)=25.202 | | E(DIHE)=4.185 E(IMPR)=6.165 E(VDW )=46.613 E(ELEC)=30.686 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1738.311 E(kin)=7415.422 temperature=500.451 | | Etotal =-9153.733 grad(E)=35.457 E(BOND)=2355.455 E(ANGL)=2056.266 | | E(DIHE)=1511.980 E(IMPR)=226.045 E(VDW )=399.551 E(ELEC)=-15746.913 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=27.454 | | 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 1600 steps ----------------------- | E(kin)+E(total)=536.768 E(kin)=49.782 temperature=3.360 | | Etotal =532.428 grad(E)=0.683 E(BOND)=78.933 E(ANGL)=50.193 | | E(DIHE)=47.150 E(IMPR)=13.884 E(VDW )=114.942 E(ELEC)=348.274 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2151.662 E(kin)=7320.562 temperature=494.049 | | Etotal =-9472.224 grad(E)=35.156 E(BOND)=2374.666 E(ANGL)=2021.172 | | E(DIHE)=1450.401 E(IMPR)=211.731 E(VDW )=289.014 E(ELEC)=-15866.699 | | E(HARM)=0.000 E(CDIH)=25.935 E(NCS )=0.000 E(NOE )=21.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.782 E(kin)=7414.791 temperature=500.408 | | Etotal =-9569.574 grad(E)=35.039 E(BOND)=2316.358 E(ANGL)=2019.276 | | E(DIHE)=1467.392 E(IMPR)=217.070 E(VDW )=341.107 E(ELEC)=-15976.473 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=29.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.462 E(kin)=42.386 temperature=2.861 | | Etotal =41.124 grad(E)=0.264 E(BOND)=37.053 E(ANGL)=36.020 | | E(DIHE)=10.615 E(IMPR)=6.630 E(VDW )=50.408 E(ELEC)=72.386 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1750.931 E(kin)=7415.403 temperature=500.449 | | Etotal =-9166.334 grad(E)=35.445 E(BOND)=2354.270 E(ANGL)=2055.145 | | E(DIHE)=1510.628 E(IMPR)=225.773 E(VDW )=397.780 E(ELEC)=-15753.869 | | E(HARM)=0.000 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=27.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=533.392 E(kin)=49.574 temperature=3.346 | | Etotal =529.171 grad(E)=0.678 E(BOND)=78.283 E(ANGL)=50.224 | | E(DIHE)=47.091 E(IMPR)=13.806 E(VDW )=113.968 E(ELEC)=345.437 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2077.475 E(kin)=7436.952 temperature=501.904 | | Etotal =-9514.427 grad(E)=35.066 E(BOND)=2404.166 E(ANGL)=1926.730 | | E(DIHE)=1457.608 E(IMPR)=213.625 E(VDW )=287.722 E(ELEC)=-15843.284 | | E(HARM)=0.000 E(CDIH)=15.351 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2105.423 E(kin)=7402.553 temperature=499.582 | | Etotal =-9507.976 grad(E)=35.214 E(BOND)=2326.152 E(ANGL)=2015.360 | | E(DIHE)=1448.582 E(IMPR)=205.025 E(VDW )=263.284 E(ELEC)=-15805.430 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=25.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.329 E(kin)=48.007 temperature=3.240 | | Etotal =54.506 grad(E)=0.259 E(BOND)=32.248 E(ANGL)=44.723 | | E(DIHE)=6.420 E(IMPR)=8.790 E(VDW )=46.856 E(ELEC)=27.257 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1761.357 E(kin)=7415.025 temperature=500.424 | | Etotal =-9176.382 grad(E)=35.438 E(BOND)=2353.443 E(ANGL)=2053.975 | | E(DIHE)=1508.804 E(IMPR)=225.163 E(VDW )=393.824 E(ELEC)=-15755.385 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=27.436 | | 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 1700 steps ----------------------- | E(kin)+E(total)=528.923 E(kin)=49.577 temperature=3.346 | | Etotal =524.600 grad(E)=0.670 E(BOND)=77.467 E(ANGL)=50.520 | | E(DIHE)=47.576 E(IMPR)=14.127 E(VDW )=114.837 E(ELEC)=340.462 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=6.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1947.493 E(kin)=7398.507 temperature=499.309 | | Etotal =-9345.999 grad(E)=35.243 E(BOND)=2403.675 E(ANGL)=1976.651 | | E(DIHE)=1477.739 E(IMPR)=233.797 E(VDW )=271.170 E(ELEC)=-15752.036 | | E(HARM)=0.000 E(CDIH)=20.678 E(NCS )=0.000 E(NOE )=22.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2034.288 E(kin)=7391.797 temperature=498.856 | | Etotal =-9426.085 grad(E)=35.343 E(BOND)=2348.918 E(ANGL)=2026.362 | | E(DIHE)=1481.925 E(IMPR)=220.900 E(VDW )=244.555 E(ELEC)=-15790.522 | | E(HARM)=0.000 E(CDIH)=18.376 E(NCS )=0.000 E(NOE )=23.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.654 E(kin)=33.458 temperature=2.258 | | Etotal =56.784 grad(E)=0.223 E(BOND)=32.434 E(ANGL)=35.584 | | E(DIHE)=8.355 E(IMPR)=5.872 E(VDW )=27.604 E(ELEC)=25.621 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1769.155 E(kin)=7414.361 temperature=500.379 | | Etotal =-9183.517 grad(E)=35.435 E(BOND)=2353.314 E(ANGL)=2053.186 | | E(DIHE)=1508.036 E(IMPR)=225.041 E(VDW )=389.559 E(ELEC)=-15756.389 | | E(HARM)=0.000 E(CDIH)=16.416 E(NCS )=0.000 E(NOE )=27.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=523.332 E(kin)=49.341 temperature=3.330 | | Etotal =518.811 grad(E)=0.662 E(BOND)=76.552 E(ANGL)=50.366 | | E(DIHE)=47.126 E(IMPR)=13.977 E(VDW )=115.979 E(ELEC)=335.642 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1962.779 E(kin)=7428.735 temperature=501.349 | | Etotal =-9391.514 grad(E)=35.034 E(BOND)=2359.533 E(ANGL)=1955.011 | | E(DIHE)=1466.617 E(IMPR)=222.531 E(VDW )=213.047 E(ELEC)=-15657.816 | | E(HARM)=0.000 E(CDIH)=27.974 E(NCS )=0.000 E(NOE )=21.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.426 E(kin)=7411.066 temperature=500.157 | | Etotal =-9350.492 grad(E)=35.410 E(BOND)=2353.146 E(ANGL)=2016.975 | | E(DIHE)=1485.590 E(IMPR)=220.899 E(VDW )=228.428 E(ELEC)=-15696.394 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=25.718 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.890 E(kin)=47.066 temperature=3.176 | | Etotal =51.521 grad(E)=0.289 E(BOND)=38.916 E(ANGL)=36.277 | | E(DIHE)=8.541 E(IMPR)=5.780 E(VDW )=31.234 E(ELEC)=31.008 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1773.885 E(kin)=7414.270 temperature=500.373 | | Etotal =-9188.155 grad(E)=35.434 E(BOND)=2353.309 E(ANGL)=2052.180 | | E(DIHE)=1507.412 E(IMPR)=224.926 E(VDW )=385.083 E(ELEC)=-15754.723 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=27.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=516.788 E(kin)=49.283 temperature=3.326 | | Etotal =512.362 grad(E)=0.655 E(BOND)=75.760 E(ANGL)=50.381 | | E(DIHE)=46.634 E(IMPR)=13.832 E(VDW )=117.498 E(ELEC)=331.135 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2012.942 E(kin)=7473.461 temperature=504.368 | | Etotal =-9486.403 grad(E)=35.013 E(BOND)=2316.663 E(ANGL)=2010.583 | | E(DIHE)=1489.766 E(IMPR)=217.128 E(VDW )=249.968 E(ELEC)=-15813.219 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=24.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.850 E(kin)=7416.204 temperature=500.503 | | Etotal =-9428.054 grad(E)=35.368 E(BOND)=2343.739 E(ANGL)=2020.078 | | E(DIHE)=1472.563 E(IMPR)=218.784 E(VDW )=217.063 E(ELEC)=-15743.414 | | E(HARM)=0.000 E(CDIH)=17.110 E(NCS )=0.000 E(NOE )=26.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.842 E(kin)=40.929 temperature=2.762 | | Etotal =44.870 grad(E)=0.298 E(BOND)=42.370 E(ANGL)=40.901 | | E(DIHE)=17.531 E(IMPR)=4.013 E(VDW )=30.497 E(ELEC)=62.915 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1780.317 E(kin)=7414.322 temperature=500.376 | | Etotal =-9194.639 grad(E)=35.433 E(BOND)=2353.050 E(ANGL)=2051.313 | | E(DIHE)=1506.470 E(IMPR)=224.760 E(VDW )=380.542 E(ELEC)=-15754.417 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=27.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=511.236 E(kin)=49.076 temperature=3.312 | | Etotal =506.940 grad(E)=0.648 E(BOND)=75.069 E(ANGL)=50.418 | | E(DIHE)=46.435 E(IMPR)=13.696 E(VDW )=119.164 E(ELEC)=326.798 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1867.249 E(kin)=7517.317 temperature=507.327 | | Etotal =-9384.566 grad(E)=35.460 E(BOND)=2293.008 E(ANGL)=2034.540 | | E(DIHE)=1474.663 E(IMPR)=238.691 E(VDW )=288.379 E(ELEC)=-15763.179 | | E(HARM)=0.000 E(CDIH)=23.872 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.918 E(kin)=7392.596 temperature=498.910 | | Etotal =-9337.514 grad(E)=35.458 E(BOND)=2352.338 E(ANGL)=2032.765 | | E(DIHE)=1482.249 E(IMPR)=219.057 E(VDW )=297.128 E(ELEC)=-15763.538 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=24.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.197 E(kin)=43.746 temperature=2.952 | | Etotal =65.135 grad(E)=0.327 E(BOND)=35.755 E(ANGL)=42.171 | | E(DIHE)=11.540 E(IMPR)=9.063 E(VDW )=30.507 E(ELEC)=59.503 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1784.648 E(kin)=7413.750 temperature=500.338 | | Etotal =-9198.399 grad(E)=35.433 E(BOND)=2353.032 E(ANGL)=2050.825 | | E(DIHE)=1505.833 E(IMPR)=224.610 E(VDW )=378.347 E(ELEC)=-15754.657 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=27.178 | | 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 1900 steps ----------------------- | E(kin)+E(total)=505.223 E(kin)=49.067 temperature=3.311 | | Etotal =500.859 grad(E)=0.641 E(BOND)=74.302 E(ANGL)=50.306 | | E(DIHE)=46.022 E(IMPR)=13.625 E(VDW )=118.445 E(ELEC)=322.617 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1988.661 E(kin)=7344.161 temperature=495.641 | | Etotal =-9332.822 grad(E)=35.807 E(BOND)=2337.978 E(ANGL)=2082.320 | | E(DIHE)=1467.342 E(IMPR)=220.950 E(VDW )=251.218 E(ELEC)=-15732.230 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=28.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1976.739 E(kin)=7421.203 temperature=500.841 | | Etotal =-9397.942 grad(E)=35.350 E(BOND)=2348.649 E(ANGL)=2042.203 | | E(DIHE)=1465.975 E(IMPR)=229.112 E(VDW )=275.280 E(ELEC)=-15803.092 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=28.512 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.427 E(kin)=55.168 temperature=3.723 | | Etotal =62.339 grad(E)=0.430 E(BOND)=31.529 E(ANGL)=41.348 | | E(DIHE)=8.308 E(IMPR)=6.171 E(VDW )=28.166 E(ELEC)=26.730 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1789.574 E(kin)=7413.941 temperature=500.351 | | Etotal =-9203.515 grad(E)=35.431 E(BOND)=2352.919 E(ANGL)=2050.604 | | E(DIHE)=1504.811 E(IMPR)=224.725 E(VDW )=375.704 E(ELEC)=-15755.899 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=499.678 E(kin)=49.247 temperature=3.324 | | Etotal =495.502 grad(E)=0.637 E(BOND)=73.520 E(ANGL)=50.115 | | E(DIHE)=45.882 E(IMPR)=13.504 E(VDW )=118.132 E(ELEC)=318.575 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1904.067 E(kin)=7370.822 temperature=497.441 | | Etotal =-9274.889 grad(E)=35.508 E(BOND)=2305.764 E(ANGL)=2075.564 | | E(DIHE)=1488.055 E(IMPR)=207.436 E(VDW )=245.579 E(ELEC)=-15638.208 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=23.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.713 E(kin)=7398.262 temperature=499.293 | | Etotal =-9286.975 grad(E)=35.465 E(BOND)=2357.112 E(ANGL)=2019.332 | | E(DIHE)=1495.946 E(IMPR)=215.336 E(VDW )=270.309 E(ELEC)=-15682.751 | | E(HARM)=0.000 E(CDIH)=15.572 E(NCS )=0.000 E(NOE )=22.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.835 E(kin)=44.581 temperature=3.009 | | Etotal =55.508 grad(E)=0.285 E(BOND)=38.823 E(ANGL)=40.582 | | E(DIHE)=14.978 E(IMPR)=5.869 E(VDW )=26.963 E(ELEC)=39.252 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1792.052 E(kin)=7413.550 temperature=500.324 | | Etotal =-9205.602 grad(E)=35.432 E(BOND)=2353.024 E(ANGL)=2049.822 | | E(DIHE)=1504.589 E(IMPR)=224.490 E(VDW )=373.069 E(ELEC)=-15754.070 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=27.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=493.698 E(kin)=49.197 temperature=3.320 | | Etotal =489.521 grad(E)=0.631 E(BOND)=72.857 E(ANGL)=50.137 | | E(DIHE)=45.388 E(IMPR)=13.447 E(VDW )=117.878 E(ELEC)=314.836 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=6.484 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.03594 0.01762 -0.03344 ang. mom. [amu A/ps] : 73144.97646 81288.87213 -73790.18527 kin. ener. [Kcal/mol] : 0.80817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 591044 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)=-754.834 E(kin)=7430.729 temperature=501.484 | | Etotal =-8185.563 grad(E)=35.040 E(BOND)=2263.289 E(ANGL)=2132.354 | | E(DIHE)=2480.092 E(IMPR)=290.410 E(VDW )=245.579 E(ELEC)=-15638.208 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=23.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-955.984 E(kin)=7397.742 temperature=499.257 | | Etotal =-8353.726 grad(E)=35.290 E(BOND)=2302.676 E(ANGL)=2137.212 | | E(DIHE)=2333.171 E(IMPR)=269.045 E(VDW )=222.802 E(ELEC)=-15668.352 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=32.037 | | 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)=-835.798 E(kin)=7433.710 temperature=501.685 | | Etotal =-8269.508 grad(E)=35.347 E(BOND)=2317.501 E(ANGL)=2127.659 | | E(DIHE)=2380.152 E(IMPR)=284.363 E(VDW )=270.564 E(ELEC)=-15691.119 | | E(HARM)=0.000 E(CDIH)=18.564 E(NCS )=0.000 E(NOE )=22.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.095 E(kin)=45.416 temperature=3.065 | | Etotal =106.021 grad(E)=0.266 E(BOND)=52.248 E(ANGL)=44.569 | | E(DIHE)=44.556 E(IMPR)=9.716 E(VDW )=44.355 E(ELEC)=74.422 | | E(HARM)=0.000 E(CDIH)=5.142 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 | ------------------------------------------------------------------------------- NBONDS: found 590061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1001.978 E(kin)=7380.886 temperature=498.120 | | Etotal =-8382.864 grad(E)=35.876 E(BOND)=2340.102 E(ANGL)=2069.915 | | E(DIHE)=2320.996 E(IMPR)=266.700 E(VDW )=212.777 E(ELEC)=-15634.417 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=19.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-979.896 E(kin)=7415.774 temperature=500.474 | | Etotal =-8395.669 grad(E)=35.250 E(BOND)=2295.871 E(ANGL)=2073.814 | | E(DIHE)=2322.461 E(IMPR)=267.737 E(VDW )=223.190 E(ELEC)=-15628.035 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=29.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.864 E(kin)=49.919 temperature=3.369 | | Etotal =54.364 grad(E)=0.364 E(BOND)=49.105 E(ANGL)=32.969 | | E(DIHE)=10.104 E(IMPR)=7.146 E(VDW )=33.898 E(ELEC)=54.187 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=5.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-907.847 E(kin)=7424.742 temperature=501.080 | | Etotal =-8332.589 grad(E)=35.298 E(BOND)=2306.686 E(ANGL)=2100.737 | | E(DIHE)=2351.306 E(IMPR)=276.050 E(VDW )=246.877 E(ELEC)=-15659.577 | | E(HARM)=0.000 E(CDIH)=19.203 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 100 steps ----------------------- | E(kin)+E(total)=99.512 E(kin)=48.556 temperature=3.277 | | Etotal =105.248 grad(E)=0.322 E(BOND)=51.842 E(ANGL)=47.555 | | E(DIHE)=43.310 E(IMPR)=11.910 E(VDW )=46.036 E(ELEC)=72.335 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=6.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1014.937 E(kin)=7447.641 temperature=502.625 | | Etotal =-8462.577 grad(E)=35.576 E(BOND)=2321.884 E(ANGL)=2108.861 | | E(DIHE)=2289.191 E(IMPR)=252.775 E(VDW )=301.820 E(ELEC)=-15795.220 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=35.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1011.164 E(kin)=7411.703 temperature=500.200 | | Etotal =-8422.867 grad(E)=35.212 E(BOND)=2302.131 E(ANGL)=2089.472 | | E(DIHE)=2290.406 E(IMPR)=262.700 E(VDW )=251.838 E(ELEC)=-15674.557 | | E(HARM)=0.000 E(CDIH)=19.164 E(NCS )=0.000 E(NOE )=35.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.041 E(kin)=54.203 temperature=3.658 | | Etotal =59.229 grad(E)=0.370 E(BOND)=40.712 E(ANGL)=46.482 | | E(DIHE)=15.503 E(IMPR)=11.249 E(VDW )=42.248 E(ELEC)=66.834 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=5.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-942.286 E(kin)=7420.395 temperature=500.786 | | Etotal =-8362.682 grad(E)=35.269 E(BOND)=2305.168 E(ANGL)=2096.982 | | E(DIHE)=2331.006 E(IMPR)=271.600 E(VDW )=248.530 E(ELEC)=-15664.570 | | E(HARM)=0.000 E(CDIH)=19.190 E(NCS )=0.000 E(NOE )=29.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.008 E(kin)=50.881 temperature=3.434 | | Etotal =101.810 grad(E)=0.341 E(BOND)=48.464 E(ANGL)=47.498 | | E(DIHE)=46.420 E(IMPR)=13.280 E(VDW )=44.870 E(ELEC)=70.902 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-970.672 E(kin)=7447.596 temperature=502.622 | | Etotal =-8418.268 grad(E)=35.291 E(BOND)=2343.260 E(ANGL)=2066.454 | | E(DIHE)=2274.200 E(IMPR)=266.757 E(VDW )=294.843 E(ELEC)=-15710.119 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-983.636 E(kin)=7403.255 temperature=499.630 | | Etotal =-8386.891 grad(E)=35.277 E(BOND)=2306.574 E(ANGL)=2097.545 | | E(DIHE)=2290.885 E(IMPR)=263.960 E(VDW )=318.986 E(ELEC)=-15712.443 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=29.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.977 E(kin)=57.844 temperature=3.904 | | Etotal =76.024 grad(E)=0.378 E(BOND)=43.830 E(ANGL)=38.824 | | E(DIHE)=7.031 E(IMPR)=10.652 E(VDW )=33.025 E(ELEC)=38.133 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=6.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-952.623 E(kin)=7416.110 temperature=500.497 | | Etotal =-8368.734 grad(E)=35.271 E(BOND)=2305.519 E(ANGL)=2097.123 | | E(DIHE)=2320.976 E(IMPR)=269.690 E(VDW )=266.144 E(ELEC)=-15676.539 | | E(HARM)=0.000 E(CDIH)=18.873 E(NCS )=0.000 E(NOE )=29.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.538 E(kin)=53.228 temperature=3.592 | | Etotal =96.586 grad(E)=0.351 E(BOND)=47.352 E(ANGL)=45.486 | | E(DIHE)=43.935 E(IMPR)=13.098 E(VDW )=52.090 E(ELEC)=67.554 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.07353 -0.04738 0.00698 ang. mom. [amu A/ps] : 19956.57206-179108.76387 22863.69296 kin. ener. [Kcal/mol] : 2.28722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-1318.348 E(kin)=6975.945 temperature=470.791 | | Etotal =-8294.293 grad(E)=34.842 E(BOND)=2302.038 E(ANGL)=2124.947 | | E(DIHE)=2274.200 E(IMPR)=373.460 E(VDW )=294.843 E(ELEC)=-15710.119 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1625.768 E(kin)=7053.478 temperature=476.024 | | Etotal =-8679.246 grad(E)=34.876 E(BOND)=2341.944 E(ANGL)=1962.605 | | E(DIHE)=2286.131 E(IMPR)=286.193 E(VDW )=200.264 E(ELEC)=-15808.072 | | E(HARM)=0.000 E(CDIH)=19.572 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1492.035 E(kin)=7079.664 temperature=477.791 | | Etotal =-8571.699 grad(E)=34.687 E(BOND)=2267.403 E(ANGL)=1990.345 | | E(DIHE)=2283.635 E(IMPR)=310.234 E(VDW )=214.417 E(ELEC)=-15677.728 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=25.034 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.051 E(kin)=48.243 temperature=3.256 | | Etotal =100.690 grad(E)=0.253 E(BOND)=39.194 E(ANGL)=40.519 | | E(DIHE)=5.831 E(IMPR)=17.482 E(VDW )=23.807 E(ELEC)=67.552 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=5.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1556.137 E(kin)=6985.548 temperature=471.439 | | Etotal =-8541.685 grad(E)=35.019 E(BOND)=2292.700 E(ANGL)=2001.605 | | E(DIHE)=2282.102 E(IMPR)=305.783 E(VDW )=256.782 E(ELEC)=-15728.188 | | E(HARM)=0.000 E(CDIH)=18.618 E(NCS )=0.000 E(NOE )=28.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1617.913 E(kin)=7027.890 temperature=474.297 | | Etotal =-8645.802 grad(E)=34.501 E(BOND)=2247.534 E(ANGL)=2005.870 | | E(DIHE)=2285.285 E(IMPR)=295.484 E(VDW )=240.671 E(ELEC)=-15769.381 | | E(HARM)=0.000 E(CDIH)=18.943 E(NCS )=0.000 E(NOE )=29.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.495 E(kin)=46.350 temperature=3.128 | | Etotal =57.427 grad(E)=0.269 E(BOND)=42.514 E(ANGL)=22.562 | | E(DIHE)=7.955 E(IMPR)=8.328 E(VDW )=26.316 E(ELEC)=24.814 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1554.974 E(kin)=7053.777 temperature=476.044 | | Etotal =-8608.751 grad(E)=34.594 E(BOND)=2257.469 E(ANGL)=1998.108 | | E(DIHE)=2284.460 E(IMPR)=302.859 E(VDW )=227.544 E(ELEC)=-15723.554 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.470 E(kin)=53.926 temperature=3.639 | | Etotal =89.950 grad(E)=0.277 E(BOND)=42.077 E(ANGL)=33.700 | | E(DIHE)=7.023 E(IMPR)=15.552 E(VDW )=28.319 E(ELEC)=68.480 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=4.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1617.300 E(kin)=7166.092 temperature=483.624 | | Etotal =-8783.392 grad(E)=34.240 E(BOND)=2222.358 E(ANGL)=1945.757 | | E(DIHE)=2291.363 E(IMPR)=278.283 E(VDW )=279.965 E(ELEC)=-15826.778 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=19.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1586.451 E(kin)=7049.986 temperature=475.788 | | Etotal =-8636.436 grad(E)=34.531 E(BOND)=2256.827 E(ANGL)=1984.855 | | E(DIHE)=2284.754 E(IMPR)=286.283 E(VDW )=289.398 E(ELEC)=-15782.077 | | E(HARM)=0.000 E(CDIH)=18.473 E(NCS )=0.000 E(NOE )=25.052 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.277 E(kin)=48.279 temperature=3.258 | | Etotal =53.866 grad(E)=0.361 E(BOND)=44.461 E(ANGL)=27.166 | | E(DIHE)=6.034 E(IMPR)=13.073 E(VDW )=28.504 E(ELEC)=43.962 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1565.466 E(kin)=7052.513 temperature=475.959 | | Etotal =-8617.979 grad(E)=34.573 E(BOND)=2257.255 E(ANGL)=1993.690 | | E(DIHE)=2284.558 E(IMPR)=297.333 E(VDW )=248.162 E(ELEC)=-15743.062 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=26.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=82.437 E(kin)=52.143 temperature=3.519 | | Etotal =80.818 grad(E)=0.309 E(BOND)=42.887 E(ANGL)=32.282 | | E(DIHE)=6.711 E(IMPR)=16.712 E(VDW )=40.690 E(ELEC)=67.318 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=4.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1677.960 E(kin)=7113.347 temperature=480.064 | | Etotal =-8791.307 grad(E)=34.393 E(BOND)=2222.567 E(ANGL)=1966.808 | | E(DIHE)=2295.474 E(IMPR)=264.673 E(VDW )=313.414 E(ELEC)=-15906.909 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=35.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.070 E(kin)=7044.403 temperature=475.411 | | Etotal =-8735.473 grad(E)=34.384 E(BOND)=2242.761 E(ANGL)=1931.439 | | E(DIHE)=2295.980 E(IMPR)=286.395 E(VDW )=281.228 E(ELEC)=-15816.517 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=26.748 | | 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)=36.878 E(kin)=51.782 temperature=3.495 | | Etotal =55.723 grad(E)=0.173 E(BOND)=37.798 E(ANGL)=32.004 | | E(DIHE)=6.670 E(IMPR)=12.101 E(VDW )=23.971 E(ELEC)=61.969 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=7.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1596.867 E(kin)=7050.486 temperature=475.822 | | Etotal =-8647.353 grad(E)=34.526 E(BOND)=2253.631 E(ANGL)=1978.127 | | E(DIHE)=2287.413 E(IMPR)=294.599 E(VDW )=256.428 E(ELEC)=-15761.426 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=26.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.624 E(kin)=52.171 temperature=3.521 | | Etotal =90.903 grad(E)=0.293 E(BOND)=42.143 E(ANGL)=42.003 | | E(DIHE)=8.328 E(IMPR)=16.386 E(VDW )=39.880 E(ELEC)=73.284 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.00610 0.01093 0.09127 ang. mom. [amu A/ps] :-138564.94385 -94988.97596 171381.70761 kin. ener. [Kcal/mol] : 2.52108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-2015.154 E(kin)=6648.772 temperature=448.711 | | Etotal =-8663.926 grad(E)=34.051 E(BOND)=2184.969 E(ANGL)=2025.918 | | E(DIHE)=2295.474 E(IMPR)=370.543 E(VDW )=313.414 E(ELEC)=-15906.909 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=35.799 | | 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 587522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2347.874 E(kin)=6648.987 temperature=448.726 | | Etotal =-8996.861 grad(E)=33.679 E(BOND)=2188.438 E(ANGL)=1821.404 | | E(DIHE)=2295.463 E(IMPR)=340.485 E(VDW )=231.056 E(ELEC)=-15911.790 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=27.173 | | 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)=-2200.226 E(kin)=6708.648 temperature=452.752 | | Etotal =-8908.874 grad(E)=33.923 E(BOND)=2197.581 E(ANGL)=1854.489 | | E(DIHE)=2301.890 E(IMPR)=329.375 E(VDW )=211.668 E(ELEC)=-15846.024 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=27.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.643 E(kin)=46.928 temperature=3.167 | | Etotal =102.822 grad(E)=0.252 E(BOND)=36.627 E(ANGL)=45.178 | | E(DIHE)=9.018 E(IMPR)=17.613 E(VDW )=39.611 E(ELEC)=58.116 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2419.218 E(kin)=6663.449 temperature=449.702 | | Etotal =-9082.667 grad(E)=33.463 E(BOND)=2179.059 E(ANGL)=1779.160 | | E(DIHE)=2296.563 E(IMPR)=320.604 E(VDW )=317.135 E(ELEC)=-16019.076 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=26.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.374 E(kin)=6677.195 temperature=450.629 | | Etotal =-9043.569 grad(E)=33.709 E(BOND)=2179.299 E(ANGL)=1833.252 | | E(DIHE)=2292.139 E(IMPR)=332.020 E(VDW )=309.494 E(ELEC)=-16038.299 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=30.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.888 E(kin)=34.926 temperature=2.357 | | Etotal =52.439 grad(E)=0.188 E(BOND)=46.025 E(ANGL)=22.826 | | E(DIHE)=7.550 E(IMPR)=7.219 E(VDW )=21.056 E(ELEC)=37.236 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=2.186 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2283.300 E(kin)=6692.921 temperature=451.691 | | Etotal =-8976.221 grad(E)=33.816 E(BOND)=2188.440 E(ANGL)=1843.870 | | E(DIHE)=2297.015 E(IMPR)=330.697 E(VDW )=260.581 E(ELEC)=-15942.162 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=29.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.516 E(kin)=44.253 temperature=2.987 | | Etotal =105.815 grad(E)=0.247 E(BOND)=42.585 E(ANGL)=37.334 | | E(DIHE)=9.640 E(IMPR)=13.525 E(VDW )=58.298 E(ELEC)=107.817 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2398.049 E(kin)=6762.116 temperature=456.360 | | Etotal =-9160.166 grad(E)=33.652 E(BOND)=2169.107 E(ANGL)=1816.427 | | E(DIHE)=2271.180 E(IMPR)=326.269 E(VDW )=340.035 E(ELEC)=-16132.744 | | E(HARM)=0.000 E(CDIH)=26.226 E(NCS )=0.000 E(NOE )=23.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.546 E(kin)=6668.061 temperature=450.013 | | Etotal =-9037.607 grad(E)=33.706 E(BOND)=2181.444 E(ANGL)=1846.512 | | E(DIHE)=2283.570 E(IMPR)=335.637 E(VDW )=342.255 E(ELEC)=-16070.828 | | E(HARM)=0.000 E(CDIH)=16.603 E(NCS )=0.000 E(NOE )=27.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.273 E(kin)=40.378 temperature=2.725 | | Etotal =43.330 grad(E)=0.190 E(BOND)=37.548 E(ANGL)=31.313 | | E(DIHE)=7.362 E(IMPR)=13.783 E(VDW )=17.083 E(ELEC)=30.453 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2312.049 E(kin)=6684.635 temperature=451.131 | | Etotal =-8996.683 grad(E)=33.779 E(BOND)=2186.108 E(ANGL)=1844.751 | | E(DIHE)=2292.533 E(IMPR)=332.344 E(VDW )=287.806 E(ELEC)=-15985.050 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=28.504 | | E(COUP)=0.000 E(CARB)=0.000 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)=103.510 E(kin)=44.569 temperature=3.008 | | Etotal =94.487 grad(E)=0.235 E(BOND)=41.108 E(ANGL)=35.463 | | E(DIHE)=10.963 E(IMPR)=13.809 E(VDW )=62.011 E(ELEC)=108.340 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2375.279 E(kin)=6609.927 temperature=446.090 | | Etotal =-8985.206 grad(E)=33.941 E(BOND)=2211.405 E(ANGL)=1918.236 | | E(DIHE)=2283.766 E(IMPR)=323.972 E(VDW )=270.043 E(ELEC)=-16039.085 | | E(HARM)=0.000 E(CDIH)=15.723 E(NCS )=0.000 E(NOE )=30.734 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2428.847 E(kin)=6661.368 temperature=449.561 | | Etotal =-9090.215 grad(E)=33.637 E(BOND)=2174.491 E(ANGL)=1846.345 | | E(DIHE)=2275.088 E(IMPR)=334.049 E(VDW )=299.984 E(ELEC)=-16058.066 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=24.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.530 E(kin)=39.511 temperature=2.667 | | Etotal =50.433 grad(E)=0.254 E(BOND)=40.537 E(ANGL)=39.379 | | E(DIHE)=7.034 E(IMPR)=11.481 E(VDW )=33.814 E(ELEC)=62.153 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2341.248 E(kin)=6678.818 temperature=450.739 | | Etotal =-9020.066 grad(E)=33.744 E(BOND)=2183.204 E(ANGL)=1845.149 | | E(DIHE)=2288.172 E(IMPR)=332.770 E(VDW )=290.850 E(ELEC)=-16003.304 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=27.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.714 E(kin)=44.515 temperature=3.004 | | Etotal =94.721 grad(E)=0.248 E(BOND)=41.273 E(ANGL)=36.488 | | E(DIHE)=12.632 E(IMPR)=13.286 E(VDW )=56.548 E(ELEC)=103.772 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=4.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.02474 -0.02587 -0.06017 ang. mom. [amu A/ps] : 177333.42345-311282.77954 207722.85116 kin. ener. [Kcal/mol] : 1.45609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-2421.677 E(kin)=6417.070 temperature=433.074 | | Etotal =-8838.747 grad(E)=33.609 E(BOND)=2171.470 E(ANGL)=1975.041 | | E(DIHE)=2283.766 E(IMPR)=453.561 E(VDW )=270.043 E(ELEC)=-16039.085 | | E(HARM)=0.000 E(CDIH)=15.723 E(NCS )=0.000 E(NOE )=30.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3045.935 E(kin)=6308.236 temperature=425.729 | | Etotal =-9354.170 grad(E)=32.871 E(BOND)=2081.664 E(ANGL)=1838.414 | | E(DIHE)=2274.244 E(IMPR)=347.426 E(VDW )=325.733 E(ELEC)=-16271.063 | | E(HARM)=0.000 E(CDIH)=21.298 E(NCS )=0.000 E(NOE )=28.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.340 E(kin)=6372.485 temperature=430.065 | | Etotal =-9196.825 grad(E)=32.927 E(BOND)=2119.339 E(ANGL)=1834.876 | | E(DIHE)=2275.300 E(IMPR)=372.059 E(VDW )=290.236 E(ELEC)=-16127.556 | | E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=26.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.022 E(kin)=64.370 temperature=4.344 | | Etotal =129.740 grad(E)=0.337 E(BOND)=33.458 E(ANGL)=44.241 | | E(DIHE)=11.619 E(IMPR)=22.741 E(VDW )=43.676 E(ELEC)=89.912 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=3.128 | | 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 593789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3126.753 E(kin)=6245.675 temperature=421.507 | | Etotal =-9372.427 grad(E)=32.578 E(BOND)=2096.351 E(ANGL)=1760.762 | | E(DIHE)=2291.178 E(IMPR)=359.946 E(VDW )=379.914 E(ELEC)=-16306.526 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=34.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3127.591 E(kin)=6304.577 temperature=425.482 | | Etotal =-9432.169 grad(E)=32.627 E(BOND)=2095.188 E(ANGL)=1752.923 | | E(DIHE)=2280.440 E(IMPR)=347.087 E(VDW )=332.023 E(ELEC)=-16284.512 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.393 E(kin)=45.166 temperature=3.048 | | Etotal =54.100 grad(E)=0.314 E(BOND)=33.707 E(ANGL)=40.638 | | E(DIHE)=7.093 E(IMPR)=8.849 E(VDW )=15.692 E(ELEC)=20.112 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=3.514 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2975.966 E(kin)=6338.531 temperature=427.774 | | Etotal =-9314.497 grad(E)=32.777 E(BOND)=2107.264 E(ANGL)=1793.899 | | E(DIHE)=2277.870 E(IMPR)=359.573 E(VDW )=311.130 E(ELEC)=-16206.034 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.705 E(kin)=65.151 temperature=4.397 | | Etotal =154.033 grad(E)=0.358 E(BOND)=35.688 E(ANGL)=59.020 | | E(DIHE)=9.963 E(IMPR)=21.298 E(VDW )=38.903 E(ELEC)=101.996 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=3.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3310.288 E(kin)=6366.270 temperature=429.646 | | Etotal =-9676.558 grad(E)=31.660 E(BOND)=2011.599 E(ANGL)=1734.071 | | E(DIHE)=2271.506 E(IMPR)=336.198 E(VDW )=400.310 E(ELEC)=-16465.614 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=27.826 | | 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)=-3238.921 E(kin)=6321.533 temperature=426.626 | | Etotal =-9560.454 grad(E)=32.485 E(BOND)=2090.071 E(ANGL)=1763.658 | | E(DIHE)=2273.931 E(IMPR)=338.959 E(VDW )=422.462 E(ELEC)=-16488.050 | | E(HARM)=0.000 E(CDIH)=13.216 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.657 E(kin)=47.164 temperature=3.183 | | Etotal =80.263 grad(E)=0.317 E(BOND)=29.892 E(ANGL)=32.121 | | E(DIHE)=5.823 E(IMPR)=12.410 E(VDW )=27.178 E(ELEC)=60.020 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3063.617 E(kin)=6332.865 temperature=427.391 | | Etotal =-9396.483 grad(E)=32.680 E(BOND)=2101.533 E(ANGL)=1783.819 | | E(DIHE)=2276.557 E(IMPR)=352.702 E(VDW )=348.240 E(ELEC)=-16300.039 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=27.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.262 E(kin)=60.295 temperature=4.069 | | Etotal =177.223 grad(E)=0.372 E(BOND)=34.822 E(ANGL)=53.567 | | E(DIHE)=8.996 E(IMPR)=21.170 E(VDW )=63.322 E(ELEC)=160.656 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=5.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3327.950 E(kin)=6316.528 temperature=426.289 | | Etotal =-9644.478 grad(E)=32.385 E(BOND)=2068.668 E(ANGL)=1718.197 | | E(DIHE)=2299.199 E(IMPR)=320.609 E(VDW )=433.204 E(ELEC)=-16527.104 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=28.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3336.245 E(kin)=6300.722 temperature=425.222 | | Etotal =-9636.968 grad(E)=32.342 E(BOND)=2077.446 E(ANGL)=1737.236 | | E(DIHE)=2284.512 E(IMPR)=326.055 E(VDW )=421.832 E(ELEC)=-16525.835 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=27.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.076 E(kin)=41.568 temperature=2.805 | | Etotal =45.385 grad(E)=0.272 E(BOND)=33.733 E(ANGL)=40.671 | | E(DIHE)=9.031 E(IMPR)=8.334 E(VDW )=20.242 E(ELEC)=42.699 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3131.774 E(kin)=6324.829 temperature=426.849 | | Etotal =-9456.604 grad(E)=32.595 E(BOND)=2095.511 E(ANGL)=1772.173 | | E(DIHE)=2278.546 E(IMPR)=346.040 E(VDW )=366.638 E(ELEC)=-16356.488 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=27.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.759 E(kin)=57.899 temperature=3.907 | | Etotal =186.855 grad(E)=0.379 E(BOND)=36.093 E(ANGL)=54.520 | | E(DIHE)=9.641 E(IMPR)=22.060 E(VDW )=64.227 E(ELEC)=171.385 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=4.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.01046 0.02367 -0.05370 ang. mom. [amu A/ps] :-117759.53521 178473.48508 -89257.57565 kin. ener. [Kcal/mol] : 1.05553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-3500.337 E(kin)=6003.298 temperature=405.149 | | Etotal =-9503.635 grad(E)=32.147 E(BOND)=2033.628 E(ANGL)=1765.836 | | E(DIHE)=2299.199 E(IMPR)=448.853 E(VDW )=433.204 E(ELEC)=-16527.104 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=28.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4006.763 E(kin)=5937.310 temperature=400.696 | | Etotal =-9944.073 grad(E)=31.313 E(BOND)=1965.952 E(ANGL)=1670.837 | | E(DIHE)=2286.465 E(IMPR)=360.962 E(VDW )=400.024 E(ELEC)=-16678.195 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=36.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3852.687 E(kin)=5987.535 temperature=404.086 | | Etotal =-9840.222 grad(E)=31.597 E(BOND)=2007.919 E(ANGL)=1687.979 | | E(DIHE)=2283.440 E(IMPR)=384.687 E(VDW )=429.564 E(ELEC)=-16679.000 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=29.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.784 E(kin)=53.107 temperature=3.584 | | Etotal =114.986 grad(E)=0.302 E(BOND)=35.675 E(ANGL)=42.109 | | E(DIHE)=10.274 E(IMPR)=27.184 E(VDW )=24.157 E(ELEC)=54.017 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=4.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4137.837 E(kin)=6010.222 temperature=405.617 | | Etotal =-10148.059 grad(E)=30.942 E(BOND)=1957.015 E(ANGL)=1640.783 | | E(DIHE)=2288.567 E(IMPR)=347.122 E(VDW )=470.634 E(ELEC)=-16887.793 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4034.784 E(kin)=5944.718 temperature=401.196 | | Etotal =-9979.502 grad(E)=31.361 E(BOND)=1985.764 E(ANGL)=1682.784 | | E(DIHE)=2283.374 E(IMPR)=341.688 E(VDW )=419.511 E(ELEC)=-16732.274 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=23.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.613 E(kin)=33.960 temperature=2.292 | | Etotal =72.283 grad(E)=0.208 E(BOND)=22.579 E(ANGL)=27.766 | | E(DIHE)=11.240 E(IMPR)=7.270 E(VDW )=21.738 E(ELEC)=61.079 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=3.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3943.736 E(kin)=5966.127 temperature=402.641 | | Etotal =-9909.862 grad(E)=31.479 E(BOND)=1996.842 E(ANGL)=1685.382 | | E(DIHE)=2283.407 E(IMPR)=363.188 E(VDW )=424.537 E(ELEC)=-16705.637 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=26.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.100 E(kin)=49.448 temperature=3.337 | | Etotal =118.630 grad(E)=0.285 E(BOND)=31.843 E(ANGL)=35.761 | | E(DIHE)=10.768 E(IMPR)=29.294 E(VDW )=23.523 E(ELEC)=63.512 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4271.935 E(kin)=5882.818 temperature=397.019 | | Etotal =-10154.753 grad(E)=30.801 E(BOND)=1960.043 E(ANGL)=1710.953 | | E(DIHE)=2275.767 E(IMPR)=344.668 E(VDW )=464.009 E(ELEC)=-16949.872 | | E(HARM)=0.000 E(CDIH)=11.110 E(NCS )=0.000 E(NOE )=28.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4275.762 E(kin)=5939.151 temperature=400.820 | | Etotal =-10214.913 grad(E)=31.036 E(BOND)=1961.147 E(ANGL)=1636.920 | | E(DIHE)=2273.001 E(IMPR)=345.368 E(VDW )=405.873 E(ELEC)=-16877.920 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=28.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.955 E(kin)=46.755 temperature=3.155 | | Etotal =47.135 grad(E)=0.221 E(BOND)=28.733 E(ANGL)=36.816 | | E(DIHE)=6.791 E(IMPR)=11.929 E(VDW )=36.892 E(ELEC)=39.551 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4054.411 E(kin)=5957.135 temperature=402.034 | | Etotal =-10011.546 grad(E)=31.332 E(BOND)=1984.943 E(ANGL)=1669.228 | | E(DIHE)=2279.938 E(IMPR)=357.248 E(VDW )=418.316 E(ELEC)=-16763.065 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=27.186 | | 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 150 steps ----------------------- | E(kin)+E(total)=198.814 E(kin)=50.204 temperature=3.388 | | Etotal =175.504 grad(E)=0.337 E(BOND)=35.133 E(ANGL)=42.735 | | E(DIHE)=10.804 E(IMPR)=26.270 E(VDW )=30.000 E(ELEC)=99.028 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4236.489 E(kin)=5959.542 temperature=402.196 | | Etotal =-10196.031 grad(E)=30.938 E(BOND)=1963.872 E(ANGL)=1707.120 | | E(DIHE)=2275.195 E(IMPR)=339.347 E(VDW )=484.633 E(ELEC)=-17010.722 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=29.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4223.178 E(kin)=5925.963 temperature=399.930 | | Etotal =-10149.141 grad(E)=31.107 E(BOND)=1966.626 E(ANGL)=1672.642 | | E(DIHE)=2272.996 E(IMPR)=350.266 E(VDW )=504.243 E(ELEC)=-16958.433 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=27.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.332 E(kin)=33.471 temperature=2.259 | | Etotal =37.416 grad(E)=0.243 E(BOND)=30.316 E(ANGL)=31.235 | | E(DIHE)=5.376 E(IMPR)=9.816 E(VDW )=14.723 E(ELEC)=33.705 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4096.603 E(kin)=5949.342 temperature=401.508 | | Etotal =-10045.945 grad(E)=31.276 E(BOND)=1980.364 E(ANGL)=1670.081 | | E(DIHE)=2278.203 E(IMPR)=355.502 E(VDW )=439.798 E(ELEC)=-16811.907 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=27.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.321 E(kin)=48.504 temperature=3.273 | | Etotal =164.320 grad(E)=0.331 E(BOND)=34.906 E(ANGL)=40.197 | | E(DIHE)=10.189 E(IMPR)=23.469 E(VDW )=45.974 E(ELEC)=121.637 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.06514 0.02386 0.03316 ang. mom. [amu A/ps] : -92699.98787-226554.60938-154227.03113 kin. ener. [Kcal/mol] : 1.75591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-4420.822 E(kin)=5623.662 temperature=379.529 | | Etotal =-10044.485 grad(E)=30.791 E(BOND)=1929.394 E(ANGL)=1757.405 | | E(DIHE)=2275.195 E(IMPR)=475.086 E(VDW )=484.633 E(ELEC)=-17010.722 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=29.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5034.064 E(kin)=5499.639 temperature=371.159 | | Etotal =-10533.703 grad(E)=30.540 E(BOND)=1963.103 E(ANGL)=1615.881 | | E(DIHE)=2271.853 E(IMPR)=354.016 E(VDW )=484.416 E(ELEC)=-17257.372 | | E(HARM)=0.000 E(CDIH)=11.335 E(NCS )=0.000 E(NOE )=23.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4795.446 E(kin)=5630.317 temperature=379.978 | | Etotal =-10425.763 grad(E)=30.321 E(BOND)=1922.283 E(ANGL)=1595.330 | | E(DIHE)=2276.265 E(IMPR)=378.091 E(VDW )=491.620 E(ELEC)=-17136.368 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=28.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.932 E(kin)=51.627 temperature=3.484 | | Etotal =159.746 grad(E)=0.285 E(BOND)=41.577 E(ANGL)=34.577 | | E(DIHE)=10.433 E(IMPR)=27.864 E(VDW )=19.869 E(ELEC)=67.825 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=4.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5018.238 E(kin)=5572.816 temperature=376.097 | | Etotal =-10591.054 grad(E)=29.980 E(BOND)=1855.577 E(ANGL)=1597.181 | | E(DIHE)=2267.138 E(IMPR)=378.145 E(VDW )=529.258 E(ELEC)=-17261.892 | | E(HARM)=0.000 E(CDIH)=18.377 E(NCS )=0.000 E(NOE )=25.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5060.889 E(kin)=5554.843 temperature=374.884 | | Etotal =-10615.732 grad(E)=30.009 E(BOND)=1892.742 E(ANGL)=1556.969 | | E(DIHE)=2274.631 E(IMPR)=344.907 E(VDW )=533.785 E(ELEC)=-17262.037 | | E(HARM)=0.000 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=27.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.927 E(kin)=43.912 temperature=2.964 | | Etotal =52.106 grad(E)=0.215 E(BOND)=38.555 E(ANGL)=29.840 | | E(DIHE)=5.744 E(IMPR)=12.446 E(VDW )=24.209 E(ELEC)=25.323 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4928.168 E(kin)=5592.580 temperature=377.431 | | Etotal =-10520.748 grad(E)=30.165 E(BOND)=1907.512 E(ANGL)=1576.150 | | E(DIHE)=2275.448 E(IMPR)=361.499 E(VDW )=512.702 E(ELEC)=-17199.203 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=28.201 | | 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 100 steps ----------------------- | E(kin)+E(total)=188.175 E(kin)=60.999 temperature=4.117 | | Etotal =152.115 grad(E)=0.297 E(BOND)=42.729 E(ANGL)=37.562 | | E(DIHE)=8.461 E(IMPR)=27.220 E(VDW )=30.576 E(ELEC)=81.049 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=4.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5141.692 E(kin)=5523.791 temperature=372.789 | | Etotal =-10665.482 grad(E)=30.352 E(BOND)=1899.208 E(ANGL)=1562.122 | | E(DIHE)=2278.882 E(IMPR)=346.641 E(VDW )=549.446 E(ELEC)=-17349.889 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=32.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5094.661 E(kin)=5571.951 temperature=376.039 | | Etotal =-10666.612 grad(E)=29.967 E(BOND)=1894.537 E(ANGL)=1559.540 | | E(DIHE)=2277.097 E(IMPR)=348.178 E(VDW )=549.199 E(ELEC)=-17336.736 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=27.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.849 E(kin)=28.129 temperature=1.898 | | Etotal =43.124 grad(E)=0.259 E(BOND)=30.779 E(ANGL)=21.774 | | E(DIHE)=7.302 E(IMPR)=11.281 E(VDW )=11.704 E(ELEC)=29.641 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4983.665 E(kin)=5585.704 temperature=376.967 | | Etotal =-10569.369 grad(E)=30.099 E(BOND)=1903.187 E(ANGL)=1570.613 | | E(DIHE)=2275.998 E(IMPR)=357.059 E(VDW )=524.868 E(ELEC)=-17245.047 | | E(HARM)=0.000 E(CDIH)=16.079 E(NCS )=0.000 E(NOE )=27.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.057 E(kin)=53.281 temperature=3.596 | | Etotal =144.132 grad(E)=0.299 E(BOND)=39.628 E(ANGL)=34.058 | | E(DIHE)=8.130 E(IMPR)=23.996 E(VDW )=31.063 E(ELEC)=94.210 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5204.728 E(kin)=5622.101 temperature=379.423 | | Etotal =-10826.829 grad(E)=29.722 E(BOND)=1858.736 E(ANGL)=1503.737 | | E(DIHE)=2259.005 E(IMPR)=323.478 E(VDW )=474.399 E(ELEC)=-17296.205 | | E(HARM)=0.000 E(CDIH)=20.532 E(NCS )=0.000 E(NOE )=29.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5167.976 E(kin)=5566.623 temperature=375.679 | | Etotal =-10734.599 grad(E)=29.837 E(BOND)=1886.181 E(ANGL)=1528.339 | | E(DIHE)=2268.239 E(IMPR)=338.643 E(VDW )=527.928 E(ELEC)=-17334.546 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=33.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.412 E(kin)=49.089 temperature=3.313 | | Etotal =55.645 grad(E)=0.385 E(BOND)=33.070 E(ANGL)=38.355 | | E(DIHE)=7.971 E(IMPR)=12.211 E(VDW )=17.853 E(ELEC)=18.370 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=3.833 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5029.743 E(kin)=5580.933 temperature=376.645 | | Etotal =-10610.676 grad(E)=30.034 E(BOND)=1898.936 E(ANGL)=1560.045 | | E(DIHE)=2274.058 E(IMPR)=352.455 E(VDW )=525.633 E(ELEC)=-17267.422 | | E(HARM)=0.000 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=29.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.998 E(kin)=52.914 temperature=3.571 | | Etotal =146.538 grad(E)=0.342 E(BOND)=38.800 E(ANGL)=39.659 | | E(DIHE)=8.760 E(IMPR)=23.081 E(VDW )=28.375 E(ELEC)=90.791 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.03652 -0.07300 0.00617 ang. mom. [amu A/ps] : 991.41670 -19928.40136 18097.58911 kin. ener. [Kcal/mol] : 1.99032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-5509.107 E(kin)=5172.079 temperature=349.052 | | Etotal =-10681.185 grad(E)=29.680 E(BOND)=1827.372 E(ANGL)=1551.353 | | E(DIHE)=2259.005 E(IMPR)=452.869 E(VDW )=474.399 E(ELEC)=-17296.205 | | E(HARM)=0.000 E(CDIH)=20.532 E(NCS )=0.000 E(NOE )=29.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5804.361 E(kin)=5189.707 temperature=350.242 | | Etotal =-10994.068 grad(E)=29.389 E(BOND)=1838.685 E(ANGL)=1501.622 | | E(DIHE)=2274.345 E(IMPR)=324.416 E(VDW )=618.495 E(ELEC)=-17595.509 | | E(HARM)=0.000 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=32.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5686.025 E(kin)=5222.646 temperature=352.465 | | Etotal =-10908.672 grad(E)=29.419 E(BOND)=1806.918 E(ANGL)=1509.487 | | E(DIHE)=2277.765 E(IMPR)=351.258 E(VDW )=549.865 E(ELEC)=-17450.115 | | E(HARM)=0.000 E(CDIH)=16.567 E(NCS )=0.000 E(NOE )=29.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.528 E(kin)=32.878 temperature=2.219 | | Etotal =83.284 grad(E)=0.161 E(BOND)=28.667 E(ANGL)=37.617 | | E(DIHE)=8.336 E(IMPR)=24.930 E(VDW )=45.329 E(ELEC)=83.539 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=3.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5942.904 E(kin)=5245.565 temperature=354.012 | | Etotal =-11188.469 grad(E)=28.557 E(BOND)=1745.214 E(ANGL)=1500.704 | | E(DIHE)=2293.599 E(IMPR)=330.387 E(VDW )=583.110 E(ELEC)=-17684.672 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=31.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5900.183 E(kin)=5203.430 temperature=351.168 | | Etotal =-11103.613 grad(E)=29.139 E(BOND)=1780.247 E(ANGL)=1487.416 | | E(DIHE)=2284.126 E(IMPR)=333.846 E(VDW )=573.090 E(ELEC)=-17604.005 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=30.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.217 E(kin)=31.793 temperature=2.146 | | Etotal =40.755 grad(E)=0.241 E(BOND)=34.705 E(ANGL)=27.736 | | E(DIHE)=8.299 E(IMPR)=18.207 E(VDW )=23.075 E(ELEC)=34.748 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=1.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5793.104 E(kin)=5213.038 temperature=351.817 | | Etotal =-11006.142 grad(E)=29.279 E(BOND)=1793.583 E(ANGL)=1498.452 | | E(DIHE)=2280.945 E(IMPR)=342.552 E(VDW )=561.478 E(ELEC)=-17527.060 | | E(HARM)=0.000 E(CDIH)=14.045 E(NCS )=0.000 E(NOE )=29.864 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.186 E(kin)=33.738 temperature=2.277 | | Etotal =117.470 grad(E)=0.248 E(BOND)=34.510 E(ANGL)=34.842 | | E(DIHE)=8.905 E(IMPR)=23.501 E(VDW )=37.795 E(ELEC)=100.068 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6091.938 E(kin)=5182.941 temperature=349.785 | | Etotal =-11274.879 grad(E)=28.922 E(BOND)=1794.753 E(ANGL)=1439.185 | | E(DIHE)=2287.020 E(IMPR)=302.862 E(VDW )=598.146 E(ELEC)=-17736.600 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=25.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.875 E(kin)=5204.418 temperature=351.235 | | Etotal =-11252.294 grad(E)=28.897 E(BOND)=1769.835 E(ANGL)=1472.729 | | E(DIHE)=2295.255 E(IMPR)=318.409 E(VDW )=614.043 E(ELEC)=-17765.392 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.362 E(kin)=34.195 temperature=2.308 | | Etotal =50.865 grad(E)=0.232 E(BOND)=28.484 E(ANGL)=23.580 | | E(DIHE)=5.350 E(IMPR)=9.101 E(VDW )=19.129 E(ELEC)=46.175 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5878.028 E(kin)=5210.165 temperature=351.623 | | Etotal =-11088.193 grad(E)=29.152 E(BOND)=1785.667 E(ANGL)=1489.878 | | E(DIHE)=2285.715 E(IMPR)=334.504 E(VDW )=578.999 E(ELEC)=-17606.504 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=29.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.678 E(kin)=34.134 temperature=2.304 | | Etotal =153.383 grad(E)=0.302 E(BOND)=34.493 E(ANGL)=33.789 | | E(DIHE)=10.388 E(IMPR)=22.920 E(VDW )=41.089 E(ELEC)=141.454 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6123.340 E(kin)=5194.752 temperature=350.582 | | Etotal =-11318.092 grad(E)=28.948 E(BOND)=1778.903 E(ANGL)=1457.663 | | E(DIHE)=2277.762 E(IMPR)=289.855 E(VDW )=632.516 E(ELEC)=-17799.489 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=30.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6108.241 E(kin)=5190.338 temperature=350.285 | | Etotal =-11298.579 grad(E)=28.826 E(BOND)=1759.085 E(ANGL)=1452.009 | | E(DIHE)=2276.912 E(IMPR)=323.885 E(VDW )=618.211 E(ELEC)=-17775.360 | | E(HARM)=0.000 E(CDIH)=16.224 E(NCS )=0.000 E(NOE )=30.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.203 E(kin)=26.730 temperature=1.804 | | Etotal =27.907 grad(E)=0.168 E(BOND)=28.008 E(ANGL)=21.774 | | E(DIHE)=6.401 E(IMPR)=15.707 E(VDW )=12.641 E(ELEC)=22.882 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5935.581 E(kin)=5205.208 temperature=351.288 | | Etotal =-11140.789 grad(E)=29.070 E(BOND)=1779.021 E(ANGL)=1480.411 | | E(DIHE)=2283.515 E(IMPR)=331.849 E(VDW )=588.802 E(ELEC)=-17648.718 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=29.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.692 E(kin)=33.558 temperature=2.265 | | Etotal =161.675 grad(E)=0.309 E(BOND)=34.941 E(ANGL)=35.265 | | E(DIHE)=10.281 E(IMPR)=21.837 E(VDW )=39.931 E(ELEC)=143.122 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=3.908 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.03228 -0.01439 0.01215 ang. mom. [amu A/ps] : -10078.24324-109816.28168 157452.04488 kin. ener. [Kcal/mol] : 0.41475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-6336.720 E(kin)=4850.644 temperature=327.359 | | Etotal =-11187.364 grad(E)=28.984 E(BOND)=1747.499 E(ANGL)=1503.853 | | E(DIHE)=2277.762 E(IMPR)=405.797 E(VDW )=632.516 E(ELEC)=-17799.489 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=30.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6720.385 E(kin)=4818.316 temperature=325.178 | | Etotal =-11538.701 grad(E)=28.369 E(BOND)=1733.747 E(ANGL)=1381.907 | | E(DIHE)=2283.889 E(IMPR)=306.760 E(VDW )=653.956 E(ELEC)=-17938.021 | | E(HARM)=0.000 E(CDIH)=10.608 E(NCS )=0.000 E(NOE )=28.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6580.843 E(kin)=4862.678 temperature=328.171 | | Etotal =-11443.521 grad(E)=28.281 E(BOND)=1724.325 E(ANGL)=1417.088 | | E(DIHE)=2286.503 E(IMPR)=320.006 E(VDW )=607.956 E(ELEC)=-17845.036 | | E(HARM)=0.000 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=30.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.153 E(kin)=41.163 temperature=2.778 | | Etotal =107.832 grad(E)=0.317 E(BOND)=38.540 E(ANGL)=33.393 | | E(DIHE)=5.213 E(IMPR)=20.026 E(VDW )=36.765 E(ELEC)=54.054 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=2.917 | | 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 614763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6774.471 E(kin)=4817.619 temperature=325.131 | | Etotal =-11592.091 grad(E)=28.044 E(BOND)=1704.628 E(ANGL)=1439.671 | | E(DIHE)=2275.562 E(IMPR)=290.005 E(VDW )=604.020 E(ELEC)=-17944.995 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6759.082 E(kin)=4821.872 temperature=325.418 | | Etotal =-11580.954 grad(E)=28.011 E(BOND)=1700.904 E(ANGL)=1401.431 | | E(DIHE)=2283.313 E(IMPR)=306.171 E(VDW )=627.327 E(ELEC)=-17940.928 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=26.651 | | 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)=15.470 E(kin)=30.830 temperature=2.081 | | Etotal =29.902 grad(E)=0.131 E(BOND)=30.137 E(ANGL)=23.561 | | E(DIHE)=7.754 E(IMPR)=11.381 E(VDW )=15.237 E(ELEC)=18.247 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6669.963 E(kin)=4842.275 temperature=326.795 | | Etotal =-11512.238 grad(E)=28.146 E(BOND)=1712.615 E(ANGL)=1409.259 | | E(DIHE)=2284.908 E(IMPR)=313.088 E(VDW )=617.642 E(ELEC)=-17892.982 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.590 E(kin)=41.698 temperature=2.814 | | Etotal =104.800 grad(E)=0.277 E(BOND)=36.523 E(ANGL)=29.940 | | E(DIHE)=6.797 E(IMPR)=17.696 E(VDW )=29.761 E(ELEC)=62.660 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6892.418 E(kin)=4843.479 temperature=326.876 | | Etotal =-11735.896 grad(E)=27.926 E(BOND)=1680.473 E(ANGL)=1402.042 | | E(DIHE)=2278.048 E(IMPR)=315.053 E(VDW )=708.927 E(ELEC)=-18153.204 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6828.381 E(kin)=4830.989 temperature=326.033 | | Etotal =-11659.371 grad(E)=27.861 E(BOND)=1693.285 E(ANGL)=1385.178 | | E(DIHE)=2276.412 E(IMPR)=308.943 E(VDW )=665.206 E(ELEC)=-18028.459 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.802 E(kin)=20.219 temperature=1.365 | | Etotal =39.470 grad(E)=0.108 E(BOND)=20.596 E(ANGL)=25.961 | | E(DIHE)=4.425 E(IMPR)=13.817 E(VDW )=23.914 E(ELEC)=51.437 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6722.769 E(kin)=4838.513 temperature=326.541 | | Etotal =-11561.282 grad(E)=28.051 E(BOND)=1706.172 E(ANGL)=1401.232 | | E(DIHE)=2282.076 E(IMPR)=311.706 E(VDW )=633.497 E(ELEC)=-17938.141 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=28.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.443 E(kin)=36.383 temperature=2.455 | | Etotal =112.481 grad(E)=0.271 E(BOND)=33.372 E(ANGL)=30.840 | | E(DIHE)=7.305 E(IMPR)=16.620 E(VDW )=35.831 E(ELEC)=87.052 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6907.964 E(kin)=4775.128 temperature=322.263 | | Etotal =-11683.092 grad(E)=28.115 E(BOND)=1733.303 E(ANGL)=1413.380 | | E(DIHE)=2290.019 E(IMPR)=305.798 E(VDW )=729.971 E(ELEC)=-18196.779 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6947.151 E(kin)=4816.404 temperature=325.049 | | Etotal =-11763.555 grad(E)=27.693 E(BOND)=1684.760 E(ANGL)=1371.925 | | E(DIHE)=2272.177 E(IMPR)=317.518 E(VDW )=712.999 E(ELEC)=-18162.589 | | E(HARM)=0.000 E(CDIH)=11.076 E(NCS )=0.000 E(NOE )=28.579 | | 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)=18.743 E(kin)=32.344 temperature=2.183 | | Etotal =33.259 grad(E)=0.140 E(BOND)=24.714 E(ANGL)=23.318 | | E(DIHE)=8.565 E(IMPR)=14.287 E(VDW )=13.861 E(ELEC)=24.181 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=4.549 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6778.864 E(kin)=4832.986 temperature=326.168 | | Etotal =-11611.850 grad(E)=27.961 E(BOND)=1700.819 E(ANGL)=1393.905 | | E(DIHE)=2279.601 E(IMPR)=313.159 E(VDW )=653.372 E(ELEC)=-17994.253 | | E(HARM)=0.000 E(CDIH)=13.155 E(NCS )=0.000 E(NOE )=28.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.340 E(kin)=36.687 temperature=2.476 | | Etotal =132.049 grad(E)=0.290 E(BOND)=32.771 E(ANGL)=31.786 | | E(DIHE)=8.760 E(IMPR)=16.264 E(VDW )=46.862 E(ELEC)=123.594 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=3.796 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.00648 -0.02406 0.01751 ang. mom. [amu A/ps] : 124281.76560 39044.02503 124674.44853 kin. ener. [Kcal/mol] : 0.27548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-7153.424 E(kin)=4391.828 temperature=296.395 | | Etotal =-11545.251 grad(E)=28.289 E(BOND)=1704.646 E(ANGL)=1460.435 | | E(DIHE)=2290.019 E(IMPR)=425.242 E(VDW )=729.971 E(ELEC)=-18196.779 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7628.106 E(kin)=4448.285 temperature=300.205 | | Etotal =-12076.391 grad(E)=27.217 E(BOND)=1598.110 E(ANGL)=1341.830 | | E(DIHE)=2276.704 E(IMPR)=317.278 E(VDW )=727.111 E(ELEC)=-18378.184 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=30.281 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7439.397 E(kin)=4504.093 temperature=303.971 | | Etotal =-11943.490 grad(E)=27.220 E(BOND)=1626.400 E(ANGL)=1314.028 | | E(DIHE)=2279.307 E(IMPR)=320.833 E(VDW )=710.421 E(ELEC)=-18235.728 | | E(HARM)=0.000 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=28.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.804 E(kin)=46.601 temperature=3.145 | | Etotal =141.489 grad(E)=0.427 E(BOND)=33.126 E(ANGL)=47.013 | | E(DIHE)=8.999 E(IMPR)=26.490 E(VDW )=25.504 E(ELEC)=88.533 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7746.648 E(kin)=4431.783 temperature=299.091 | | Etotal =-12178.431 grad(E)=27.115 E(BOND)=1626.569 E(ANGL)=1300.528 | | E(DIHE)=2272.121 E(IMPR)=289.215 E(VDW )=792.563 E(ELEC)=-18495.796 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=25.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7698.920 E(kin)=4460.061 temperature=301.000 | | Etotal =-12158.981 grad(E)=26.794 E(BOND)=1600.847 E(ANGL)=1282.708 | | E(DIHE)=2274.099 E(IMPR)=297.863 E(VDW )=729.234 E(ELEC)=-18382.708 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=27.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.699 E(kin)=33.425 temperature=2.256 | | Etotal =39.054 grad(E)=0.320 E(BOND)=34.443 E(ANGL)=34.129 | | E(DIHE)=6.103 E(IMPR)=12.141 E(VDW )=42.374 E(ELEC)=64.443 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=2.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7569.158 E(kin)=4482.077 temperature=302.486 | | Etotal =-12051.236 grad(E)=27.007 E(BOND)=1613.624 E(ANGL)=1298.368 | | E(DIHE)=2276.703 E(IMPR)=309.348 E(VDW )=719.827 E(ELEC)=-18309.218 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=28.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.721 E(kin)=46.143 temperature=3.114 | | Etotal =149.604 grad(E)=0.433 E(BOND)=36.126 E(ANGL)=43.963 | | E(DIHE)=8.118 E(IMPR)=23.589 E(VDW )=36.215 E(ELEC)=106.753 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=3.313 | | 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 621540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7757.505 E(kin)=4463.717 temperature=301.246 | | Etotal =-12221.222 grad(E)=26.701 E(BOND)=1609.199 E(ANGL)=1287.833 | | E(DIHE)=2263.162 E(IMPR)=303.939 E(VDW )=737.750 E(ELEC)=-18467.176 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=29.767 | | 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)=-7749.705 E(kin)=4446.746 temperature=300.101 | | Etotal =-12196.452 grad(E)=26.739 E(BOND)=1602.419 E(ANGL)=1290.757 | | E(DIHE)=2257.762 E(IMPR)=300.306 E(VDW )=778.601 E(ELEC)=-18470.159 | | E(HARM)=0.000 E(CDIH)=13.918 E(NCS )=0.000 E(NOE )=29.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.565 E(kin)=31.295 temperature=2.112 | | Etotal =32.344 grad(E)=0.273 E(BOND)=22.281 E(ANGL)=27.344 | | E(DIHE)=6.726 E(IMPR)=15.764 E(VDW )=19.606 E(ELEC)=31.486 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7629.341 E(kin)=4470.300 temperature=301.691 | | Etotal =-12099.641 grad(E)=26.918 E(BOND)=1609.889 E(ANGL)=1295.831 | | E(DIHE)=2270.390 E(IMPR)=306.334 E(VDW )=739.419 E(ELEC)=-18362.865 | | E(HARM)=0.000 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=28.654 | | 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)=164.134 E(kin)=44.981 temperature=3.036 | | Etotal =141.265 grad(E)=0.407 E(BOND)=32.610 E(ANGL)=39.378 | | E(DIHE)=11.778 E(IMPR)=21.725 E(VDW )=42.072 E(ELEC)=116.978 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7862.135 E(kin)=4495.629 temperature=303.400 | | Etotal =-12357.764 grad(E)=26.057 E(BOND)=1593.344 E(ANGL)=1230.793 | | E(DIHE)=2272.477 E(IMPR)=297.944 E(VDW )=698.814 E(ELEC)=-18489.786 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7784.018 E(kin)=4458.095 temperature=300.867 | | Etotal =-12242.112 grad(E)=26.698 E(BOND)=1596.345 E(ANGL)=1280.145 | | E(DIHE)=2273.137 E(IMPR)=298.518 E(VDW )=738.470 E(ELEC)=-18474.919 | | E(HARM)=0.000 E(CDIH)=15.091 E(NCS )=0.000 E(NOE )=31.100 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.142 E(kin)=30.378 temperature=2.050 | | Etotal =52.609 grad(E)=0.333 E(BOND)=30.233 E(ANGL)=25.400 | | E(DIHE)=7.001 E(IMPR)=14.172 E(VDW )=39.984 E(ELEC)=29.519 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=4.406 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7668.010 E(kin)=4467.249 temperature=301.485 | | Etotal =-12135.259 grad(E)=26.863 E(BOND)=1606.503 E(ANGL)=1291.910 | | E(DIHE)=2271.076 E(IMPR)=304.380 E(VDW )=739.181 E(ELEC)=-18390.879 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=29.265 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.005 E(kin)=42.144 temperature=2.844 | | Etotal =139.516 grad(E)=0.402 E(BOND)=32.565 E(ANGL)=37.019 | | E(DIHE)=10.850 E(IMPR)=20.387 E(VDW )=41.562 E(ELEC)=113.292 | | E(HARM)=0.000 E(CDIH)=2.980 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] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.05241 0.03250 -0.00849 ang. mom. [amu A/ps] : -76038.62466 14277.74468 239743.50826 kin. ener. [Kcal/mol] : 1.15122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8133.998 E(kin)=4119.659 temperature=278.027 | | Etotal =-12253.656 grad(E)=26.292 E(BOND)=1567.395 E(ANGL)=1270.998 | | E(DIHE)=2272.477 E(IMPR)=387.795 E(VDW )=698.814 E(ELEC)=-18489.786 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8542.207 E(kin)=4123.192 temperature=278.265 | | Etotal =-12665.399 grad(E)=25.542 E(BOND)=1531.911 E(ANGL)=1184.823 | | E(DIHE)=2258.495 E(IMPR)=276.248 E(VDW )=871.704 E(ELEC)=-18830.070 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=30.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8372.556 E(kin)=4124.605 temperature=278.361 | | Etotal =-12497.161 grad(E)=26.164 E(BOND)=1530.502 E(ANGL)=1233.496 | | E(DIHE)=2278.550 E(IMPR)=303.324 E(VDW )=764.954 E(ELEC)=-18652.756 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=29.944 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.851 E(kin)=34.314 temperature=2.316 | | Etotal =111.732 grad(E)=0.384 E(BOND)=31.894 E(ANGL)=33.324 | | E(DIHE)=9.983 E(IMPR)=29.410 E(VDW )=60.923 E(ELEC)=116.347 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8650.830 E(kin)=4120.665 temperature=278.095 | | Etotal =-12771.495 grad(E)=25.698 E(BOND)=1558.340 E(ANGL)=1168.520 | | E(DIHE)=2265.768 E(IMPR)=259.649 E(VDW )=863.958 E(ELEC)=-18926.414 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=28.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8624.675 E(kin)=4089.068 temperature=275.962 | | Etotal =-12713.743 grad(E)=25.784 E(BOND)=1516.286 E(ANGL)=1203.359 | | E(DIHE)=2263.543 E(IMPR)=282.952 E(VDW )=856.322 E(ELEC)=-18878.696 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.874 E(kin)=36.201 temperature=2.443 | | Etotal =51.611 grad(E)=0.349 E(BOND)=28.057 E(ANGL)=24.880 | | E(DIHE)=4.547 E(IMPR)=11.201 E(VDW )=17.410 E(ELEC)=34.821 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=2.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8498.615 E(kin)=4106.836 temperature=277.161 | | Etotal =-12605.452 grad(E)=25.974 E(BOND)=1523.394 E(ANGL)=1218.428 | | E(DIHE)=2271.046 E(IMPR)=293.138 E(VDW )=810.638 E(ELEC)=-18765.726 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=30.478 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.033 E(kin)=39.493 temperature=2.665 | | Etotal =138.927 grad(E)=0.413 E(BOND)=30.867 E(ANGL)=33.043 | | E(DIHE)=10.792 E(IMPR)=24.474 E(VDW )=63.988 E(ELEC)=141.904 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=2.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8689.605 E(kin)=4085.732 temperature=275.737 | | Etotal =-12775.337 grad(E)=26.005 E(BOND)=1541.280 E(ANGL)=1203.452 | | E(DIHE)=2271.669 E(IMPR)=267.231 E(VDW )=888.469 E(ELEC)=-18992.003 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=36.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8683.413 E(kin)=4079.452 temperature=275.313 | | Etotal =-12762.864 grad(E)=25.715 E(BOND)=1508.461 E(ANGL)=1168.989 | | E(DIHE)=2277.847 E(IMPR)=278.013 E(VDW )=890.874 E(ELEC)=-18929.266 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=30.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.848 E(kin)=33.185 temperature=2.240 | | Etotal =34.440 grad(E)=0.362 E(BOND)=30.646 E(ANGL)=25.833 | | E(DIHE)=4.848 E(IMPR)=10.944 E(VDW )=23.291 E(ELEC)=34.308 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=3.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8560.214 E(kin)=4097.708 temperature=276.545 | | Etotal =-12657.923 grad(E)=25.887 E(BOND)=1518.416 E(ANGL)=1201.948 | | E(DIHE)=2273.313 E(IMPR)=288.096 E(VDW )=837.383 E(ELEC)=-18820.239 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=30.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.188 E(kin)=39.668 temperature=2.677 | | Etotal =137.000 grad(E)=0.415 E(BOND)=31.588 E(ANGL)=38.645 | | E(DIHE)=9.785 E(IMPR)=22.138 E(VDW )=65.887 E(ELEC)=140.571 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8737.038 E(kin)=4127.776 temperature=278.575 | | Etotal =-12864.814 grad(E)=25.567 E(BOND)=1521.373 E(ANGL)=1210.290 | | E(DIHE)=2271.643 E(IMPR)=275.446 E(VDW )=950.985 E(ELEC)=-19127.987 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=26.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8719.628 E(kin)=4081.652 temperature=275.462 | | Etotal =-12801.280 grad(E)=25.636 E(BOND)=1505.813 E(ANGL)=1180.823 | | E(DIHE)=2275.394 E(IMPR)=274.293 E(VDW )=942.958 E(ELEC)=-19025.049 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=32.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.128 E(kin)=30.232 temperature=2.040 | | Etotal =31.776 grad(E)=0.247 E(BOND)=28.101 E(ANGL)=22.966 | | E(DIHE)=6.839 E(IMPR)=9.545 E(VDW )=38.669 E(ELEC)=60.184 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=3.459 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8600.068 E(kin)=4093.694 temperature=276.274 | | Etotal =-12693.762 grad(E)=25.824 E(BOND)=1515.265 E(ANGL)=1196.667 | | E(DIHE)=2273.833 E(IMPR)=284.645 E(VDW )=863.777 E(ELEC)=-18871.442 | | E(HARM)=0.000 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=31.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.230 E(kin)=38.170 temperature=2.576 | | Etotal =134.843 grad(E)=0.395 E(BOND)=31.234 E(ANGL)=36.546 | | E(DIHE)=9.183 E(IMPR)=20.641 E(VDW )=75.627 E(ELEC)=153.593 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=3.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.01852 0.03525 -0.01648 ang. mom. [amu A/ps] : 98077.65779 -44246.54523 -35934.72817 kin. ener. [Kcal/mol] : 0.55164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-9069.360 E(kin)=3690.326 temperature=249.052 | | Etotal =-12759.686 grad(E)=26.043 E(BOND)=1498.817 E(ANGL)=1248.821 | | E(DIHE)=2271.643 E(IMPR)=364.598 E(VDW )=950.985 E(ELEC)=-19127.987 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=26.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9421.877 E(kin)=3753.599 temperature=253.322 | | Etotal =-13175.476 grad(E)=24.847 E(BOND)=1428.131 E(ANGL)=1134.649 | | E(DIHE)=2278.402 E(IMPR)=246.140 E(VDW )=877.377 E(ELEC)=-19177.697 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=30.918 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9250.327 E(kin)=3748.307 temperature=252.965 | | Etotal =-12998.634 grad(E)=25.351 E(BOND)=1470.461 E(ANGL)=1138.476 | | E(DIHE)=2270.218 E(IMPR)=276.933 E(VDW )=914.022 E(ELEC)=-19109.782 | | E(HARM)=0.000 E(CDIH)=11.580 E(NCS )=0.000 E(NOE )=29.458 | | 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 50 steps ----------------------- | E(kin)+E(total)=99.627 E(kin)=31.475 temperature=2.124 | | Etotal =101.079 grad(E)=0.286 E(BOND)=27.897 E(ANGL)=32.835 | | E(DIHE)=3.795 E(IMPR)=17.673 E(VDW )=30.951 E(ELEC)=37.515 | | E(HARM)=0.000 E(CDIH)=2.481 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 | ------------------------------------------------------------------------------- NBONDS: found 629381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9524.568 E(kin)=3687.532 temperature=248.863 | | Etotal =-13212.100 grad(E)=25.171 E(BOND)=1411.477 E(ANGL)=1130.073 | | E(DIHE)=2276.248 E(IMPR)=256.231 E(VDW )=935.063 E(ELEC)=-19257.676 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=28.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9446.240 E(kin)=3716.253 temperature=250.802 | | Etotal =-13162.493 grad(E)=24.997 E(BOND)=1452.778 E(ANGL)=1107.245 | | E(DIHE)=2282.755 E(IMPR)=256.342 E(VDW )=933.111 E(ELEC)=-19232.423 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=27.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.733 E(kin)=21.488 temperature=1.450 | | Etotal =45.078 grad(E)=0.127 E(BOND)=31.245 E(ANGL)=18.316 | | E(DIHE)=5.308 E(IMPR)=11.082 E(VDW )=33.504 E(ELEC)=63.424 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=2.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9348.284 E(kin)=3732.280 temperature=251.883 | | Etotal =-13080.564 grad(E)=25.174 E(BOND)=1461.620 E(ANGL)=1122.860 | | E(DIHE)=2276.487 E(IMPR)=266.637 E(VDW )=923.566 E(ELEC)=-19171.102 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=28.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.599 E(kin)=31.354 temperature=2.116 | | Etotal =113.300 grad(E)=0.284 E(BOND)=30.910 E(ANGL)=30.833 | | E(DIHE)=7.784 E(IMPR)=17.988 E(VDW )=33.635 E(ELEC)=80.469 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=3.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9513.601 E(kin)=3713.513 temperature=250.617 | | Etotal =-13227.114 grad(E)=25.140 E(BOND)=1432.735 E(ANGL)=1111.773 | | E(DIHE)=2277.542 E(IMPR)=268.723 E(VDW )=903.377 E(ELEC)=-19254.187 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9535.385 E(kin)=3703.760 temperature=249.959 | | Etotal =-13239.145 grad(E)=24.844 E(BOND)=1440.778 E(ANGL)=1091.553 | | E(DIHE)=2280.792 E(IMPR)=254.265 E(VDW )=894.511 E(ELEC)=-19241.303 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=29.537 | | 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)=13.453 E(kin)=25.521 temperature=1.722 | | Etotal =28.521 grad(E)=0.259 E(BOND)=24.584 E(ANGL)=21.774 | | E(DIHE)=4.615 E(IMPR)=7.629 E(VDW )=19.563 E(ELEC)=22.285 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9410.651 E(kin)=3722.773 temperature=251.242 | | Etotal =-13133.424 grad(E)=25.064 E(BOND)=1454.672 E(ANGL)=1112.424 | | E(DIHE)=2277.922 E(IMPR)=262.513 E(VDW )=913.881 E(ELEC)=-19194.502 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=28.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.641 E(kin)=32.454 temperature=2.190 | | Etotal =120.073 grad(E)=0.316 E(BOND)=30.576 E(ANGL)=31.775 | | E(DIHE)=7.184 E(IMPR)=16.405 E(VDW )=32.702 E(ELEC)=74.682 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9626.500 E(kin)=3686.200 temperature=248.774 | | Etotal =-13312.700 grad(E)=24.985 E(BOND)=1466.938 E(ANGL)=1104.575 | | E(DIHE)=2268.153 E(IMPR)=246.408 E(VDW )=893.240 E(ELEC)=-19336.345 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9586.319 E(kin)=3717.685 temperature=250.898 | | Etotal =-13304.004 grad(E)=24.740 E(BOND)=1433.763 E(ANGL)=1101.811 | | E(DIHE)=2269.403 E(IMPR)=258.089 E(VDW )=906.642 E(ELEC)=-19312.756 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=28.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.815 E(kin)=23.646 temperature=1.596 | | Etotal =39.939 grad(E)=0.297 E(BOND)=22.113 E(ANGL)=21.675 | | E(DIHE)=6.505 E(IMPR)=9.612 E(VDW )=8.664 E(ELEC)=30.717 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9454.568 E(kin)=3721.501 temperature=251.156 | | Etotal =-13176.069 grad(E)=24.983 E(BOND)=1449.445 E(ANGL)=1109.771 | | E(DIHE)=2275.792 E(IMPR)=261.407 E(VDW )=912.071 E(ELEC)=-19224.066 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=28.713 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.714 E(kin)=30.571 temperature=2.063 | | Etotal =129.103 grad(E)=0.342 E(BOND)=30.090 E(ANGL)=29.930 | | E(DIHE)=7.930 E(IMPR)=15.120 E(VDW )=28.821 E(ELEC)=83.910 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.00022 -0.03011 0.01580 ang. mom. [amu A/ps] : -50777.31827 14710.43823 -10798.80184 kin. ener. [Kcal/mol] : 0.34352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-9867.418 E(kin)=3354.692 temperature=226.401 | | Etotal =-13222.110 grad(E)=25.578 E(BOND)=1442.757 E(ANGL)=1142.319 | | E(DIHE)=2268.153 E(IMPR)=323.434 E(VDW )=893.240 E(ELEC)=-19336.345 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10279.402 E(kin)=3327.354 temperature=224.556 | | Etotal =-13606.756 grad(E)=24.605 E(BOND)=1391.975 E(ANGL)=1013.123 | | E(DIHE)=2273.773 E(IMPR)=245.574 E(VDW )=906.213 E(ELEC)=-19472.765 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=24.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10156.338 E(kin)=3383.829 temperature=228.367 | | Etotal =-13540.167 grad(E)=24.561 E(BOND)=1379.457 E(ANGL)=1034.898 | | E(DIHE)=2274.069 E(IMPR)=257.199 E(VDW )=909.702 E(ELEC)=-19434.418 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=27.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.613 E(kin)=43.100 temperature=2.909 | | Etotal =98.401 grad(E)=0.313 E(BOND)=32.046 E(ANGL)=27.460 | | E(DIHE)=7.271 E(IMPR)=18.288 E(VDW )=17.070 E(ELEC)=57.073 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10388.200 E(kin)=3313.269 temperature=223.605 | | Etotal =-13701.469 grad(E)=24.253 E(BOND)=1375.702 E(ANGL)=991.459 | | E(DIHE)=2284.664 E(IMPR)=237.007 E(VDW )=1006.165 E(ELEC)=-19632.814 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=28.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10361.777 E(kin)=3346.388 temperature=225.840 | | Etotal =-13708.165 grad(E)=24.214 E(BOND)=1358.570 E(ANGL)=984.444 | | E(DIHE)=2277.109 E(IMPR)=244.852 E(VDW )=976.811 E(ELEC)=-19587.436 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=26.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.293 E(kin)=28.382 temperature=1.915 | | Etotal =47.152 grad(E)=0.263 E(BOND)=29.415 E(ANGL)=15.156 | | E(DIHE)=5.639 E(IMPR)=8.870 E(VDW )=50.483 E(ELEC)=78.558 | | E(HARM)=0.000 E(CDIH)=2.255 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10259.057 E(kin)=3365.108 temperature=227.104 | | Etotal =-13624.166 grad(E)=24.388 E(BOND)=1369.014 E(ANGL)=1009.671 | | E(DIHE)=2275.589 E(IMPR)=251.026 E(VDW )=943.256 E(ELEC)=-19510.927 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=26.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.210 E(kin)=41.012 temperature=2.768 | | Etotal =114.056 grad(E)=0.337 E(BOND)=32.483 E(ANGL)=33.590 | | E(DIHE)=6.682 E(IMPR)=15.643 E(VDW )=50.456 E(ELEC)=102.801 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10453.458 E(kin)=3357.946 temperature=226.620 | | Etotal =-13811.404 grad(E)=24.093 E(BOND)=1349.056 E(ANGL)=968.256 | | E(DIHE)=2267.139 E(IMPR)=256.705 E(VDW )=957.021 E(ELEC)=-19650.571 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=28.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10430.289 E(kin)=3342.974 temperature=225.610 | | Etotal =-13773.263 grad(E)=24.095 E(BOND)=1355.036 E(ANGL)=992.986 | | E(DIHE)=2272.283 E(IMPR)=239.088 E(VDW )=996.293 E(ELEC)=-19667.784 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=28.512 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.690 E(kin)=14.802 temperature=0.999 | | Etotal =19.859 grad(E)=0.085 E(BOND)=23.588 E(ANGL)=11.649 | | E(DIHE)=5.190 E(IMPR)=6.617 E(VDW )=36.084 E(ELEC)=41.241 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10316.135 E(kin)=3357.730 temperature=226.606 | | Etotal =-13673.865 grad(E)=24.290 E(BOND)=1364.354 E(ANGL)=1004.109 | | E(DIHE)=2274.487 E(IMPR)=247.046 E(VDW )=960.935 E(ELEC)=-19563.213 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=27.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.203 E(kin)=36.101 temperature=2.436 | | Etotal =117.235 grad(E)=0.312 E(BOND)=30.534 E(ANGL)=29.313 | | E(DIHE)=6.417 E(IMPR)=14.470 E(VDW )=52.501 E(ELEC)=114.367 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.008 | | 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 639180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10535.532 E(kin)=3342.028 temperature=225.546 | | Etotal =-13877.560 grad(E)=23.956 E(BOND)=1365.692 E(ANGL)=995.927 | | E(DIHE)=2273.475 E(IMPR)=234.789 E(VDW )=1000.537 E(ELEC)=-19790.807 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=33.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10486.016 E(kin)=3343.849 temperature=225.669 | | Etotal =-13829.865 grad(E)=23.972 E(BOND)=1347.712 E(ANGL)=990.171 | | E(DIHE)=2272.301 E(IMPR)=247.233 E(VDW )=969.496 E(ELEC)=-19691.543 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.875 E(kin)=15.034 temperature=1.015 | | Etotal =30.876 grad(E)=0.130 E(BOND)=22.922 E(ANGL)=14.191 | | E(DIHE)=5.286 E(IMPR)=7.839 E(VDW )=13.236 E(ELEC)=39.977 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10358.605 E(kin)=3354.260 temperature=226.372 | | Etotal =-13712.865 grad(E)=24.211 E(BOND)=1360.194 E(ANGL)=1000.625 | | E(DIHE)=2273.940 E(IMPR)=247.093 E(VDW )=963.076 E(ELEC)=-19595.295 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=27.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.163 E(kin)=32.712 temperature=2.208 | | Etotal =122.920 grad(E)=0.310 E(BOND)=29.707 E(ANGL)=27.041 | | E(DIHE)=6.226 E(IMPR)=13.130 E(VDW )=46.096 E(ELEC)=115.314 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=3.089 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.01143 0.01414 0.00394 ang. mom. [amu A/ps] : 52034.28684 -65972.58767-142898.89451 kin. ener. [Kcal/mol] : 0.10281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-10926.907 E(kin)=2918.763 temperature=196.981 | | Etotal =-13845.669 grad(E)=24.113 E(BOND)=1345.188 E(ANGL)=1031.913 | | E(DIHE)=2273.475 E(IMPR)=251.199 E(VDW )=1000.537 E(ELEC)=-19790.807 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=33.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11231.984 E(kin)=2996.366 temperature=202.218 | | Etotal =-14228.351 grad(E)=23.193 E(BOND)=1322.774 E(ANGL)=896.103 | | E(DIHE)=2277.516 E(IMPR)=244.613 E(VDW )=959.452 E(ELEC)=-19971.398 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=32.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11098.304 E(kin)=3002.785 temperature=202.651 | | Etotal =-14101.089 grad(E)=23.249 E(BOND)=1296.687 E(ANGL)=922.297 | | E(DIHE)=2277.442 E(IMPR)=240.791 E(VDW )=954.300 E(ELEC)=-19829.995 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=29.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.759 E(kin)=26.959 temperature=1.819 | | Etotal =99.707 grad(E)=0.405 E(BOND)=36.068 E(ANGL)=34.788 | | E(DIHE)=4.803 E(IMPR)=9.332 E(VDW )=18.952 E(ELEC)=60.165 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=3.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11358.217 E(kin)=2975.286 temperature=200.796 | | Etotal =-14333.503 grad(E)=22.451 E(BOND)=1303.069 E(ANGL)=871.096 | | E(DIHE)=2290.014 E(IMPR)=222.669 E(VDW )=1110.376 E(ELEC)=-20176.328 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=36.398 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11314.249 E(kin)=2977.474 temperature=200.943 | | Etotal =-14291.723 grad(E)=22.792 E(BOND)=1272.093 E(ANGL)=898.975 | | E(DIHE)=2284.545 E(IMPR)=224.933 E(VDW )=1041.834 E(ELEC)=-20051.888 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=27.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.075 E(kin)=21.158 temperature=1.428 | | Etotal =27.373 grad(E)=0.259 E(BOND)=25.037 E(ANGL)=21.495 | | E(DIHE)=4.298 E(IMPR)=8.151 E(VDW )=46.318 E(ELEC)=65.299 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11206.276 E(kin)=2990.130 temperature=201.797 | | Etotal =-14196.406 grad(E)=23.020 E(BOND)=1284.390 E(ANGL)=910.636 | | E(DIHE)=2280.994 E(IMPR)=232.862 E(VDW )=998.067 E(ELEC)=-19940.942 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=28.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.938 E(kin)=27.338 temperature=1.845 | | Etotal =120.128 grad(E)=0.409 E(BOND)=33.393 E(ANGL)=31.179 | | E(DIHE)=5.778 E(IMPR)=11.816 E(VDW )=56.283 E(ELEC)=127.479 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=3.468 | | 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 641812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11373.974 E(kin)=2959.608 temperature=199.737 | | Etotal =-14333.582 grad(E)=22.681 E(BOND)=1290.874 E(ANGL)=868.516 | | E(DIHE)=2267.534 E(IMPR)=225.929 E(VDW )=1055.608 E(ELEC)=-20080.830 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=25.549 | | 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)=-11377.422 E(kin)=2965.285 temperature=200.121 | | Etotal =-14342.706 grad(E)=22.716 E(BOND)=1274.142 E(ANGL)=879.103 | | E(DIHE)=2277.926 E(IMPR)=222.822 E(VDW )=1093.570 E(ELEC)=-20125.493 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=26.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.643 E(kin)=15.409 temperature=1.040 | | Etotal =17.097 grad(E)=0.174 E(BOND)=29.450 E(ANGL)=17.567 | | E(DIHE)=5.765 E(IMPR)=6.747 E(VDW )=28.871 E(ELEC)=42.106 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11263.325 E(kin)=2981.848 temperature=201.238 | | Etotal =-14245.173 grad(E)=22.919 E(BOND)=1280.974 E(ANGL)=900.125 | | E(DIHE)=2279.971 E(IMPR)=229.516 E(VDW )=1029.901 E(ELEC)=-20002.459 | | E(HARM)=0.000 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=27.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.729 E(kin)=26.732 temperature=1.804 | | Etotal =120.309 grad(E)=0.377 E(BOND)=32.493 E(ANGL)=31.175 | | E(DIHE)=5.952 E(IMPR)=11.431 E(VDW )=66.457 E(ELEC)=137.818 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11385.075 E(kin)=2979.201 temperature=201.060 | | Etotal =-14364.277 grad(E)=22.640 E(BOND)=1264.474 E(ANGL)=895.298 | | E(DIHE)=2271.563 E(IMPR)=233.520 E(VDW )=1018.793 E(ELEC)=-20087.648 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=32.249 | | 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)=-11384.449 E(kin)=2965.262 temperature=200.119 | | Etotal =-14349.710 grad(E)=22.724 E(BOND)=1272.369 E(ANGL)=887.242 | | E(DIHE)=2276.653 E(IMPR)=223.565 E(VDW )=1049.004 E(ELEC)=-20092.287 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=24.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.299 E(kin)=19.135 temperature=1.291 | | Etotal =21.784 grad(E)=0.124 E(BOND)=22.698 E(ANGL)=21.631 | | E(DIHE)=4.175 E(IMPR)=8.075 E(VDW )=20.587 E(ELEC)=27.344 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11293.606 E(kin)=2977.701 temperature=200.959 | | Etotal =-14271.307 grad(E)=22.870 E(BOND)=1278.823 E(ANGL)=896.904 | | E(DIHE)=2279.142 E(IMPR)=228.028 E(VDW )=1034.677 E(ELEC)=-20024.916 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.124 E(kin)=26.059 temperature=1.759 | | Etotal =114.120 grad(E)=0.343 E(BOND)=30.570 E(ANGL)=29.614 | | E(DIHE)=5.744 E(IMPR)=10.997 E(VDW )=59.049 E(ELEC)=126.274 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=4.304 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.00339 0.00439 0.00283 ang. mom. [amu A/ps] : 108519.50562 101884.00183 -36389.56833 kin. ener. [Kcal/mol] : 0.01149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-11781.005 E(kin)=2561.633 temperature=172.879 | | Etotal =-14342.638 grad(E)=22.699 E(BOND)=1245.962 E(ANGL)=927.512 | | E(DIHE)=2271.563 E(IMPR)=241.458 E(VDW )=1018.793 E(ELEC)=-20087.648 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=32.249 | | 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 645339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12129.214 E(kin)=2613.881 temperature=176.405 | | Etotal =-14743.095 grad(E)=21.186 E(BOND)=1204.625 E(ANGL)=774.157 | | E(DIHE)=2273.322 E(IMPR)=210.584 E(VDW )=1082.729 E(ELEC)=-20326.270 | | E(HARM)=0.000 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=28.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11981.802 E(kin)=2635.964 temperature=177.895 | | Etotal =-14617.766 grad(E)=21.782 E(BOND)=1212.654 E(ANGL)=839.498 | | E(DIHE)=2272.249 E(IMPR)=212.928 E(VDW )=1027.426 E(ELEC)=-20219.457 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=26.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.880 E(kin)=26.048 temperature=1.758 | | Etotal =104.897 grad(E)=0.347 E(BOND)=27.071 E(ANGL)=38.061 | | E(DIHE)=4.923 E(IMPR)=7.189 E(VDW )=17.275 E(ELEC)=77.342 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=2.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12246.600 E(kin)=2597.233 temperature=175.282 | | Etotal =-14843.833 grad(E)=21.025 E(BOND)=1222.882 E(ANGL)=785.626 | | E(DIHE)=2272.015 E(IMPR)=222.525 E(VDW )=1238.606 E(ELEC)=-20619.881 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=28.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12185.218 E(kin)=2607.100 temperature=175.947 | | Etotal =-14792.318 grad(E)=21.333 E(BOND)=1198.200 E(ANGL)=802.543 | | E(DIHE)=2277.172 E(IMPR)=205.277 E(VDW )=1154.063 E(ELEC)=-20463.884 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=27.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.266 E(kin)=21.382 temperature=1.443 | | Etotal =39.731 grad(E)=0.290 E(BOND)=27.514 E(ANGL)=19.441 | | E(DIHE)=4.770 E(IMPR)=7.921 E(VDW )=47.340 E(ELEC)=87.671 | | E(HARM)=0.000 E(CDIH)=1.085 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12083.510 E(kin)=2621.532 temperature=176.921 | | Etotal =-14705.042 grad(E)=21.557 E(BOND)=1205.427 E(ANGL)=821.021 | | E(DIHE)=2274.710 E(IMPR)=209.102 E(VDW )=1090.744 E(ELEC)=-20341.671 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=27.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.274 E(kin)=27.859 temperature=1.880 | | Etotal =117.933 grad(E)=0.391 E(BOND)=28.234 E(ANGL)=35.422 | | E(DIHE)=5.436 E(IMPR)=8.476 E(VDW )=72.656 E(ELEC)=147.547 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12317.033 E(kin)=2572.192 temperature=173.592 | | Etotal =-14889.225 grad(E)=20.953 E(BOND)=1199.789 E(ANGL)=795.971 | | E(DIHE)=2270.798 E(IMPR)=217.681 E(VDW )=1155.965 E(ELEC)=-20570.735 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=31.879 | | 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)=-12275.845 E(kin)=2601.172 temperature=175.547 | | Etotal =-14877.017 grad(E)=21.124 E(BOND)=1183.516 E(ANGL)=796.073 | | E(DIHE)=2268.485 E(IMPR)=205.125 E(VDW )=1192.659 E(ELEC)=-20558.465 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=26.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.737 E(kin)=22.808 temperature=1.539 | | Etotal =36.747 grad(E)=0.241 E(BOND)=26.145 E(ANGL)=17.144 | | E(DIHE)=2.996 E(IMPR)=7.591 E(VDW )=29.984 E(ELEC)=29.595 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=3.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12147.621 E(kin)=2614.745 temperature=176.463 | | Etotal =-14762.367 grad(E)=21.413 E(BOND)=1198.123 E(ANGL)=812.705 | | E(DIHE)=2272.635 E(IMPR)=207.776 E(VDW )=1124.716 E(ELEC)=-20413.935 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=26.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.055 E(kin)=27.981 temperature=1.888 | | Etotal =127.650 grad(E)=0.403 E(BOND)=29.428 E(ANGL)=32.753 | | E(DIHE)=5.595 E(IMPR)=8.403 E(VDW )=78.276 E(ELEC)=158.902 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=3.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12306.786 E(kin)=2570.970 temperature=173.509 | | Etotal =-14877.756 grad(E)=21.366 E(BOND)=1203.444 E(ANGL)=810.881 | | E(DIHE)=2264.529 E(IMPR)=229.349 E(VDW )=1123.080 E(ELEC)=-20542.627 | | E(HARM)=0.000 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=22.293 | | 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)=-12298.077 E(kin)=2592.569 temperature=174.967 | | Etotal =-14890.647 grad(E)=21.106 E(BOND)=1183.619 E(ANGL)=794.741 | | E(DIHE)=2262.530 E(IMPR)=211.772 E(VDW )=1114.588 E(ELEC)=-20491.794 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=25.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.128 E(kin)=16.648 temperature=1.124 | | Etotal =19.364 grad(E)=0.119 E(BOND)=24.857 E(ANGL)=16.844 | | E(DIHE)=3.139 E(IMPR)=6.454 E(VDW )=29.080 E(ELEC)=39.021 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12185.235 E(kin)=2609.201 temperature=176.089 | | Etotal =-14794.437 grad(E)=21.336 E(BOND)=1194.497 E(ANGL)=808.214 | | E(DIHE)=2270.109 E(IMPR)=208.775 E(VDW )=1122.184 E(ELEC)=-20433.400 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=26.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.364 E(kin)=27.362 temperature=1.847 | | Etotal =124.097 grad(E)=0.379 E(BOND)=29.041 E(ANGL)=30.594 | | E(DIHE)=6.715 E(IMPR)=8.147 E(VDW )=69.469 E(ELEC)=143.019 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=3.178 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.02785 0.00056 0.00239 ang. mom. [amu A/ps] : 57175.14487 -98869.64646 -77273.60965 kin. ener. [Kcal/mol] : 0.23218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-12578.378 E(kin)=2272.031 temperature=153.334 | | Etotal =-14850.409 grad(E)=21.506 E(BOND)=1193.812 E(ANGL)=840.917 | | E(DIHE)=2264.529 E(IMPR)=236.293 E(VDW )=1123.080 E(ELEC)=-20542.627 | | E(HARM)=0.000 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=22.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13006.757 E(kin)=2261.726 temperature=152.639 | | Etotal =-15268.483 grad(E)=19.641 E(BOND)=1109.840 E(ANGL)=714.652 | | E(DIHE)=2277.629 E(IMPR)=208.280 E(VDW )=1156.598 E(ELEC)=-20780.972 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=32.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12846.955 E(kin)=2274.180 temperature=153.479 | | Etotal =-15121.135 grad(E)=20.126 E(BOND)=1136.682 E(ANGL)=740.076 | | E(DIHE)=2268.127 E(IMPR)=205.575 E(VDW )=1112.464 E(ELEC)=-20620.222 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=27.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.412 E(kin)=28.250 temperature=1.907 | | Etotal =98.882 grad(E)=0.365 E(BOND)=21.573 E(ANGL)=24.855 | | E(DIHE)=7.041 E(IMPR)=7.502 E(VDW )=22.013 E(ELEC)=79.255 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13086.689 E(kin)=2225.715 temperature=150.209 | | Etotal =-15312.404 grad(E)=19.521 E(BOND)=1118.119 E(ANGL)=702.505 | | E(DIHE)=2265.788 E(IMPR)=198.648 E(VDW )=1217.870 E(ELEC)=-20849.884 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=27.833 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13062.856 E(kin)=2231.269 temperature=150.583 | | Etotal =-15294.125 grad(E)=19.675 E(BOND)=1117.168 E(ANGL)=720.827 | | E(DIHE)=2269.248 E(IMPR)=193.272 E(VDW )=1178.014 E(ELEC)=-20807.386 | | E(HARM)=0.000 E(CDIH)=8.790 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 50 steps ----------------------- | E(kin)+E(total)=21.595 E(kin)=16.771 temperature=1.132 | | Etotal =22.194 grad(E)=0.218 E(BOND)=15.898 E(ANGL)=14.056 | | E(DIHE)=3.686 E(IMPR)=6.867 E(VDW )=18.261 E(ELEC)=26.204 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=2.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12954.906 E(kin)=2252.725 temperature=152.031 | | Etotal =-15207.630 grad(E)=19.900 E(BOND)=1126.925 E(ANGL)=730.451 | | E(DIHE)=2268.688 E(IMPR)=199.424 E(VDW )=1145.239 E(ELEC)=-20713.804 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=26.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.899 E(kin)=31.623 temperature=2.134 | | Etotal =112.323 grad(E)=0.376 E(BOND)=21.313 E(ANGL)=22.368 | | E(DIHE)=5.648 E(IMPR)=9.464 E(VDW )=38.513 E(ELEC)=110.642 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=2.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13152.300 E(kin)=2209.936 temperature=149.144 | | Etotal =-15362.236 grad(E)=19.620 E(BOND)=1105.322 E(ANGL)=691.588 | | E(DIHE)=2271.853 E(IMPR)=198.813 E(VDW )=1237.117 E(ELEC)=-20904.395 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=27.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13125.680 E(kin)=2230.730 temperature=150.547 | | Etotal =-15356.410 grad(E)=19.565 E(BOND)=1108.194 E(ANGL)=714.656 | | E(DIHE)=2268.659 E(IMPR)=191.269 E(VDW )=1209.005 E(ELEC)=-20884.634 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=27.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.662 E(kin)=16.804 temperature=1.134 | | Etotal =28.085 grad(E)=0.212 E(BOND)=18.280 E(ANGL)=10.946 | | E(DIHE)=2.831 E(IMPR)=6.899 E(VDW )=19.472 E(ELEC)=39.934 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13011.830 E(kin)=2245.393 temperature=151.537 | | Etotal =-15257.223 grad(E)=19.789 E(BOND)=1120.681 E(ANGL)=725.186 | | E(DIHE)=2268.678 E(IMPR)=196.705 E(VDW )=1166.494 E(ELEC)=-20770.747 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=26.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.204 E(kin)=29.467 temperature=1.989 | | Etotal =116.589 grad(E)=0.366 E(BOND)=22.186 E(ANGL)=20.711 | | E(DIHE)=4.892 E(IMPR)=9.505 E(VDW )=44.931 E(ELEC)=123.198 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13113.741 E(kin)=2185.559 temperature=147.499 | | Etotal =-15299.300 grad(E)=19.735 E(BOND)=1142.986 E(ANGL)=732.722 | | E(DIHE)=2257.228 E(IMPR)=195.949 E(VDW )=1222.068 E(ELEC)=-20890.139 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=30.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13139.309 E(kin)=2217.397 temperature=149.647 | | Etotal =-15356.706 grad(E)=19.537 E(BOND)=1115.107 E(ANGL)=708.599 | | E(DIHE)=2259.999 E(IMPR)=193.188 E(VDW )=1248.367 E(ELEC)=-20917.771 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=24.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.820 E(kin)=11.478 temperature=0.775 | | Etotal =18.886 grad(E)=0.149 E(BOND)=15.973 E(ANGL)=16.945 | | E(DIHE)=5.671 E(IMPR)=7.402 E(VDW )=18.082 E(ELEC)=22.813 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=2.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13043.700 E(kin)=2238.394 temperature=151.064 | | Etotal =-15282.094 grad(E)=19.726 E(BOND)=1119.288 E(ANGL)=721.039 | | E(DIHE)=2266.508 E(IMPR)=195.826 E(VDW )=1186.962 E(ELEC)=-20807.503 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=26.356 | | 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)=132.723 E(kin)=28.829 temperature=1.946 | | Etotal =110.179 grad(E)=0.344 E(BOND)=20.947 E(ANGL)=21.097 | | E(DIHE)=6.334 E(IMPR)=9.153 E(VDW )=53.411 E(ELEC)=124.765 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.00818 0.00860 -0.00921 ang. mom. [amu A/ps] : -61220.99778 67097.60866 -4910.68529 kin. ener. [Kcal/mol] : 0.06707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-13421.795 E(kin)=1844.453 temperature=124.478 | | Etotal =-15266.247 grad(E)=19.916 E(BOND)=1142.986 E(ANGL)=761.219 | | E(DIHE)=2257.228 E(IMPR)=200.504 E(VDW )=1222.068 E(ELEC)=-20890.139 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=30.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13872.663 E(kin)=1912.564 temperature=129.075 | | Etotal =-15785.227 grad(E)=17.916 E(BOND)=1025.062 E(ANGL)=615.425 | | E(DIHE)=2259.458 E(IMPR)=173.996 E(VDW )=1217.311 E(ELEC)=-21114.152 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=28.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13692.839 E(kin)=1908.079 temperature=128.772 | | Etotal =-15600.918 grad(E)=18.642 E(BOND)=1051.296 E(ANGL)=668.359 | | E(DIHE)=2255.485 E(IMPR)=177.013 E(VDW )=1218.098 E(ELEC)=-21007.811 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.739 E(kin)=29.424 temperature=1.986 | | Etotal =118.920 grad(E)=0.384 E(BOND)=22.203 E(ANGL)=28.203 | | E(DIHE)=3.393 E(IMPR)=6.507 E(VDW )=10.739 E(ELEC)=80.954 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=4.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13941.577 E(kin)=1846.510 temperature=124.617 | | Etotal =-15788.087 grad(E)=18.048 E(BOND)=1036.068 E(ANGL)=618.265 | | E(DIHE)=2263.174 E(IMPR)=171.322 E(VDW )=1320.902 E(ELEC)=-21234.483 | | E(HARM)=0.000 E(CDIH)=10.929 E(NCS )=0.000 E(NOE )=25.737 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13928.245 E(kin)=1859.055 temperature=125.464 | | Etotal =-15787.300 grad(E)=18.111 E(BOND)=1024.556 E(ANGL)=637.854 | | E(DIHE)=2261.684 E(IMPR)=168.718 E(VDW )=1283.728 E(ELEC)=-21200.012 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=27.010 | | 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)=14.347 E(kin)=18.777 temperature=1.267 | | Etotal =16.349 grad(E)=0.232 E(BOND)=16.767 E(ANGL)=10.076 | | E(DIHE)=3.399 E(IMPR)=4.119 E(VDW )=33.656 E(ELEC)=38.404 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13810.542 E(kin)=1883.567 temperature=127.118 | | Etotal =-15694.109 grad(E)=18.377 E(BOND)=1037.926 E(ANGL)=653.106 | | E(DIHE)=2258.585 E(IMPR)=172.865 E(VDW )=1250.913 E(ELEC)=-21103.912 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=26.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.662 E(kin)=34.785 temperature=2.348 | | Etotal =126.052 grad(E)=0.414 E(BOND)=23.787 E(ANGL)=26.098 | | E(DIHE)=4.598 E(IMPR)=6.845 E(VDW )=41.241 E(ELEC)=115.106 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=3.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13957.371 E(kin)=1855.861 temperature=125.248 | | Etotal =-15813.232 grad(E)=18.136 E(BOND)=1021.687 E(ANGL)=648.415 | | E(DIHE)=2262.117 E(IMPR)=167.254 E(VDW )=1301.765 E(ELEC)=-21242.417 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=21.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13956.018 E(kin)=1854.663 temperature=125.167 | | Etotal =-15810.682 grad(E)=18.064 E(BOND)=1023.698 E(ANGL)=629.570 | | E(DIHE)=2261.697 E(IMPR)=170.598 E(VDW )=1302.737 E(ELEC)=-21233.336 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.015 E(kin)=15.342 temperature=1.035 | | Etotal =15.583 grad(E)=0.180 E(BOND)=18.486 E(ANGL)=10.843 | | E(DIHE)=4.282 E(IMPR)=7.512 E(VDW )=20.746 E(ELEC)=27.384 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13859.034 E(kin)=1873.932 temperature=126.468 | | Etotal =-15732.967 grad(E)=18.272 E(BOND)=1033.183 E(ANGL)=645.261 | | E(DIHE)=2259.622 E(IMPR)=172.110 E(VDW )=1268.188 E(ELEC)=-21147.053 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=26.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.343 E(kin)=32.723 temperature=2.208 | | Etotal =117.019 grad(E)=0.383 E(BOND)=23.154 E(ANGL)=24.827 | | E(DIHE)=4.728 E(IMPR)=7.155 E(VDW )=43.292 E(ELEC)=113.161 | | E(HARM)=0.000 E(CDIH)=1.263 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 | ------------------------------------------------------------------------------- NBONDS: found 655252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13944.201 E(kin)=1835.014 temperature=123.841 | | Etotal =-15779.214 grad(E)=18.628 E(BOND)=1049.057 E(ANGL)=640.285 | | E(DIHE)=2249.055 E(IMPR)=179.934 E(VDW )=1314.573 E(ELEC)=-21242.678 | | E(HARM)=0.000 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=21.462 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13946.340 E(kin)=1850.780 temperature=124.905 | | Etotal =-15797.120 grad(E)=18.111 E(BOND)=1019.269 E(ANGL)=633.487 | | E(DIHE)=2256.976 E(IMPR)=170.451 E(VDW )=1279.328 E(ELEC)=-21188.524 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=23.735 | | 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)=6.862 E(kin)=13.949 temperature=0.941 | | Etotal =14.511 grad(E)=0.179 E(BOND)=15.801 E(ANGL)=11.576 | | E(DIHE)=3.092 E(IMPR)=6.894 E(VDW )=21.501 E(ELEC)=30.470 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=1.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13880.861 E(kin)=1868.144 temperature=126.077 | | Etotal =-15749.005 grad(E)=18.232 E(BOND)=1029.705 E(ANGL)=642.317 | | E(DIHE)=2258.961 E(IMPR)=171.695 E(VDW )=1270.973 E(ELEC)=-21157.421 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.985 E(kin)=30.858 temperature=2.083 | | Etotal =105.330 grad(E)=0.351 E(BOND)=22.379 E(ANGL)=22.842 | | E(DIHE)=4.524 E(IMPR)=7.127 E(VDW )=39.300 E(ELEC)=100.790 | | E(HARM)=0.000 E(CDIH)=1.418 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.00129 -0.02095 0.00882 ang. mom. [amu A/ps] : 5690.28427 -71381.50121 -58644.00810 kin. ener. [Kcal/mol] : 0.15403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-14277.571 E(kin)=1478.530 temperature=99.783 | | Etotal =-15756.100 grad(E)=18.759 E(BOND)=1049.057 E(ANGL)=663.399 | | E(DIHE)=2249.055 E(IMPR)=179.934 E(VDW )=1314.573 E(ELEC)=-21242.678 | | E(HARM)=0.000 E(CDIH)=9.099 E(NCS )=0.000 E(NOE )=21.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14724.075 E(kin)=1497.754 temperature=101.080 | | Etotal =-16221.829 grad(E)=16.668 E(BOND)=967.538 E(ANGL)=562.676 | | E(DIHE)=2257.880 E(IMPR)=155.998 E(VDW )=1366.436 E(ELEC)=-21562.842 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14553.986 E(kin)=1536.114 temperature=103.669 | | Etotal =-16090.100 grad(E)=17.020 E(BOND)=969.660 E(ANGL)=574.630 | | E(DIHE)=2255.048 E(IMPR)=157.752 E(VDW )=1312.801 E(ELEC)=-21390.606 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=23.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.470 E(kin)=28.697 temperature=1.937 | | Etotal =116.653 grad(E)=0.447 E(BOND)=23.227 E(ANGL)=25.641 | | E(DIHE)=4.079 E(IMPR)=5.838 E(VDW )=25.282 E(ELEC)=97.993 | | E(HARM)=0.000 E(CDIH)=1.069 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 656558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14771.902 E(kin)=1470.284 temperature=99.226 | | Etotal =-16242.187 grad(E)=16.619 E(BOND)=983.432 E(ANGL)=519.595 | | E(DIHE)=2266.795 E(IMPR)=158.252 E(VDW )=1337.387 E(ELEC)=-21543.973 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=28.509 | | 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)=-14744.518 E(kin)=1486.943 temperature=100.351 | | Etotal =-16231.461 grad(E)=16.499 E(BOND)=955.491 E(ANGL)=539.042 | | E(DIHE)=2262.464 E(IMPR)=153.461 E(VDW )=1369.620 E(ELEC)=-21544.648 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=26.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.728 E(kin)=15.607 temperature=1.053 | | Etotal =21.194 grad(E)=0.249 E(BOND)=20.199 E(ANGL)=14.072 | | E(DIHE)=4.054 E(IMPR)=5.020 E(VDW )=14.027 E(ELEC)=19.348 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14649.252 E(kin)=1511.529 temperature=102.010 | | Etotal =-16160.780 grad(E)=16.760 E(BOND)=962.576 E(ANGL)=556.836 | | E(DIHE)=2258.756 E(IMPR)=155.606 E(VDW )=1341.210 E(ELEC)=-21467.627 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=24.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.402 E(kin)=33.734 temperature=2.277 | | Etotal =109.655 grad(E)=0.446 E(BOND)=22.890 E(ANGL)=27.283 | | E(DIHE)=5.503 E(IMPR)=5.852 E(VDW )=35.001 E(ELEC)=104.502 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14797.545 E(kin)=1496.859 temperature=101.020 | | Etotal =-16294.404 grad(E)=16.154 E(BOND)=937.620 E(ANGL)=519.182 | | E(DIHE)=2254.208 E(IMPR)=161.467 E(VDW )=1393.375 E(ELEC)=-21589.937 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=21.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14786.460 E(kin)=1485.152 temperature=100.230 | | Etotal =-16271.612 grad(E)=16.396 E(BOND)=947.599 E(ANGL)=542.067 | | E(DIHE)=2258.559 E(IMPR)=153.732 E(VDW )=1361.656 E(ELEC)=-21566.677 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=23.659 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.903 E(kin)=11.449 temperature=0.773 | | Etotal =14.553 grad(E)=0.182 E(BOND)=16.872 E(ANGL)=12.568 | | E(DIHE)=4.516 E(IMPR)=4.659 E(VDW )=15.923 E(ELEC)=21.764 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14694.988 E(kin)=1502.736 temperature=101.416 | | Etotal =-16197.724 grad(E)=16.638 E(BOND)=957.583 E(ANGL)=551.913 | | E(DIHE)=2258.690 E(IMPR)=154.982 E(VDW )=1348.026 E(ELEC)=-21500.644 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=24.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.918 E(kin)=30.935 temperature=2.088 | | Etotal =104.002 grad(E)=0.416 E(BOND)=22.226 E(ANGL)=24.441 | | E(DIHE)=5.196 E(IMPR)=5.554 E(VDW )=31.530 E(ELEC)=98.074 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14781.100 E(kin)=1496.471 temperature=100.994 | | Etotal =-16277.571 grad(E)=16.480 E(BOND)=942.677 E(ANGL)=552.321 | | E(DIHE)=2255.880 E(IMPR)=162.245 E(VDW )=1369.297 E(ELEC)=-21591.260 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14780.262 E(kin)=1479.914 temperature=99.876 | | Etotal =-16260.176 grad(E)=16.420 E(BOND)=943.896 E(ANGL)=551.021 | | E(DIHE)=2256.229 E(IMPR)=159.349 E(VDW )=1367.862 E(ELEC)=-21570.845 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.811 E(kin)=12.146 temperature=0.820 | | Etotal =12.620 grad(E)=0.187 E(BOND)=14.095 E(ANGL)=12.184 | | E(DIHE)=4.719 E(IMPR)=6.016 E(VDW )=9.122 E(ELEC)=22.728 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14716.307 E(kin)=1497.031 temperature=101.031 | | Etotal =-16213.337 grad(E)=16.584 E(BOND)=954.161 E(ANGL)=551.690 | | E(DIHE)=2258.075 E(IMPR)=156.074 E(VDW )=1352.985 E(ELEC)=-21518.194 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=24.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.659 E(kin)=29.194 temperature=1.970 | | Etotal =94.252 grad(E)=0.384 E(BOND)=21.338 E(ANGL)=22.029 | | E(DIHE)=5.192 E(IMPR)=5.980 E(VDW )=28.986 E(ELEC)=90.924 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.587 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.01410 -0.00488 0.00677 ang. mom. [amu A/ps] : 28453.92063 58910.98808 -2835.19028 kin. ener. [Kcal/mol] : 0.07977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-15158.349 E(kin)=1119.222 temperature=75.534 | | Etotal =-16277.571 grad(E)=16.480 E(BOND)=942.677 E(ANGL)=552.321 | | E(DIHE)=2255.880 E(IMPR)=162.245 E(VDW )=1369.297 E(ELEC)=-21591.260 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=22.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15534.439 E(kin)=1122.028 temperature=75.723 | | Etotal =-16656.467 grad(E)=14.566 E(BOND)=875.448 E(ANGL)=473.511 | | E(DIHE)=2252.580 E(IMPR)=138.731 E(VDW )=1419.533 E(ELEC)=-21842.982 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=20.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15395.927 E(kin)=1156.839 temperature=78.073 | | Etotal =-16552.766 grad(E)=14.850 E(BOND)=876.302 E(ANGL)=489.583 | | E(DIHE)=2253.308 E(IMPR)=145.612 E(VDW )=1371.391 E(ELEC)=-21718.310 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=21.190 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.641 E(kin)=25.563 temperature=1.725 | | Etotal =95.263 grad(E)=0.418 E(BOND)=23.359 E(ANGL)=19.169 | | E(DIHE)=3.466 E(IMPR)=6.417 E(VDW )=20.470 E(ELEC)=70.377 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=2.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15606.493 E(kin)=1108.792 temperature=74.830 | | Etotal =-16715.284 grad(E)=14.113 E(BOND)=880.409 E(ANGL)=454.638 | | E(DIHE)=2261.948 E(IMPR)=143.796 E(VDW )=1437.246 E(ELEC)=-21921.058 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=22.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15580.684 E(kin)=1119.424 temperature=75.547 | | Etotal =-16700.107 grad(E)=14.282 E(BOND)=859.090 E(ANGL)=465.669 | | E(DIHE)=2254.615 E(IMPR)=137.852 E(VDW )=1442.465 E(ELEC)=-21889.017 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=22.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.519 E(kin)=10.459 temperature=0.706 | | Etotal =21.071 grad(E)=0.186 E(BOND)=14.784 E(ANGL)=9.119 | | E(DIHE)=2.576 E(IMPR)=3.754 E(VDW )=12.503 E(ELEC)=29.090 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=0.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15488.305 E(kin)=1138.131 temperature=76.810 | | Etotal =-16626.437 grad(E)=14.566 E(BOND)=867.696 E(ANGL)=477.626 | | E(DIHE)=2253.961 E(IMPR)=141.732 E(VDW )=1406.928 E(ELEC)=-21803.663 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=21.864 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.930 E(kin)=27.044 temperature=1.825 | | Etotal =100.930 grad(E)=0.431 E(BOND)=21.358 E(ANGL)=19.191 | | E(DIHE)=3.123 E(IMPR)=6.534 E(VDW )=39.377 E(ELEC)=100.919 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=1.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15591.956 E(kin)=1120.387 temperature=75.613 | | Etotal =-16712.344 grad(E)=14.107 E(BOND)=869.362 E(ANGL)=466.303 | | E(DIHE)=2249.869 E(IMPR)=140.020 E(VDW )=1438.176 E(ELEC)=-21904.433 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=22.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15604.576 E(kin)=1109.793 temperature=74.898 | | Etotal =-16714.369 grad(E)=14.204 E(BOND)=859.601 E(ANGL)=461.434 | | E(DIHE)=2257.490 E(IMPR)=135.145 E(VDW )=1431.515 E(ELEC)=-21889.050 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=23.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.282 E(kin)=10.128 temperature=0.684 | | Etotal =13.499 grad(E)=0.176 E(BOND)=14.634 E(ANGL)=7.749 | | E(DIHE)=2.665 E(IMPR)=4.072 E(VDW )=2.047 E(ELEC)=12.585 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15527.062 E(kin)=1128.685 temperature=76.173 | | Etotal =-16655.747 grad(E)=14.446 E(BOND)=864.998 E(ANGL)=472.228 | | E(DIHE)=2255.138 E(IMPR)=139.536 E(VDW )=1415.123 E(ELEC)=-21832.126 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=22.458 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.179 E(kin)=26.462 temperature=1.786 | | Etotal =92.575 grad(E)=0.404 E(BOND)=19.750 E(ANGL)=17.994 | | E(DIHE)=3.411 E(IMPR)=6.605 E(VDW )=34.197 E(ELEC)=91.994 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15581.626 E(kin)=1099.384 temperature=74.195 | | Etotal =-16681.011 grad(E)=14.351 E(BOND)=870.955 E(ANGL)=484.483 | | E(DIHE)=2247.604 E(IMPR)=137.618 E(VDW )=1422.794 E(ELEC)=-21875.234 | | E(HARM)=0.000 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=22.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15584.664 E(kin)=1109.796 temperature=74.898 | | Etotal =-16694.460 grad(E)=14.253 E(BOND)=859.563 E(ANGL)=472.608 | | E(DIHE)=2249.391 E(IMPR)=138.561 E(VDW )=1431.503 E(ELEC)=-21873.820 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=21.569 | | 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)=4.467 E(kin)=7.978 temperature=0.538 | | Etotal =8.710 grad(E)=0.145 E(BOND)=12.076 E(ANGL)=7.193 | | E(DIHE)=4.123 E(IMPR)=4.616 E(VDW )=12.187 E(ELEC)=17.630 | | E(HARM)=0.000 E(CDIH)=1.628 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 200 steps ----------------------------- | E(kin)+E(total)=-15541.463 E(kin)=1123.963 temperature=75.854 | | Etotal =-16665.426 grad(E)=14.397 E(BOND)=863.639 E(ANGL)=472.323 | | E(DIHE)=2253.701 E(IMPR)=139.292 E(VDW )=1419.218 E(ELEC)=-21842.549 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=22.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.843 E(kin)=24.658 temperature=1.664 | | Etotal =82.022 grad(E)=0.367 E(BOND)=18.290 E(ANGL)=15.994 | | E(DIHE)=4.378 E(IMPR)=6.183 E(VDW )=31.057 E(ELEC)=82.163 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=1.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : 0.00279 0.00100 -0.01865 ang. mom. [amu A/ps] : -32270.03703 -28519.59248 -35390.94425 kin. ener. [Kcal/mol] : 0.10591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-15937.517 E(kin)=743.494 temperature=50.177 | | Etotal =-16681.011 grad(E)=14.351 E(BOND)=870.955 E(ANGL)=484.483 | | E(DIHE)=2247.604 E(IMPR)=137.618 E(VDW )=1422.794 E(ELEC)=-21875.234 | | E(HARM)=0.000 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=22.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16351.640 E(kin)=758.504 temperature=51.190 | | Etotal =-17110.144 grad(E)=11.593 E(BOND)=775.615 E(ANGL)=394.302 | | E(DIHE)=2244.509 E(IMPR)=127.201 E(VDW )=1472.564 E(ELEC)=-22146.876 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=17.489 | | 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)=-16196.379 E(kin)=791.231 temperature=53.398 | | Etotal =-16987.610 grad(E)=12.127 E(BOND)=784.193 E(ANGL)=411.664 | | E(DIHE)=2248.016 E(IMPR)=123.218 E(VDW )=1418.990 E(ELEC)=-21999.338 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=19.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.233 E(kin)=27.587 temperature=1.862 | | Etotal =106.214 grad(E)=0.586 E(BOND)=21.974 E(ANGL)=19.882 | | E(DIHE)=2.710 E(IMPR)=4.032 E(VDW )=27.958 E(ELEC)=95.258 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16416.870 E(kin)=741.418 temperature=50.037 | | Etotal =-17158.288 grad(E)=11.283 E(BOND)=788.330 E(ANGL)=364.707 | | E(DIHE)=2256.881 E(IMPR)=113.785 E(VDW )=1503.220 E(ELEC)=-22210.900 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=21.123 | | 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)=-16385.358 E(kin)=748.233 temperature=50.497 | | Etotal =-17133.591 grad(E)=11.463 E(BOND)=765.275 E(ANGL)=382.232 | | E(DIHE)=2251.924 E(IMPR)=115.521 E(VDW )=1486.388 E(ELEC)=-22162.147 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=21.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.535 E(kin)=9.978 temperature=0.673 | | Etotal =20.940 grad(E)=0.229 E(BOND)=16.381 E(ANGL)=8.108 | | E(DIHE)=2.571 E(IMPR)=3.459 E(VDW )=5.619 E(ELEC)=20.863 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=1.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16290.868 E(kin)=769.732 temperature=51.948 | | Etotal =-17060.600 grad(E)=11.795 E(BOND)=774.734 E(ANGL)=396.948 | | E(DIHE)=2249.970 E(IMPR)=119.369 E(VDW )=1452.689 E(ELEC)=-22080.742 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=20.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.643 E(kin)=29.875 temperature=2.016 | | Etotal =105.772 grad(E)=0.555 E(BOND)=21.565 E(ANGL)=21.144 | | E(DIHE)=3.286 E(IMPR)=5.378 E(VDW )=39.271 E(ELEC)=106.683 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=1.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16402.662 E(kin)=755.123 temperature=50.962 | | Etotal =-17157.785 grad(E)=11.193 E(BOND)=776.054 E(ANGL)=379.506 | | E(DIHE)=2243.735 E(IMPR)=113.140 E(VDW )=1526.714 E(ELEC)=-22225.850 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=22.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16413.577 E(kin)=739.463 temperature=49.905 | | Etotal =-17153.039 grad(E)=11.347 E(BOND)=762.196 E(ANGL)=378.673 | | E(DIHE)=2248.041 E(IMPR)=112.853 E(VDW )=1520.124 E(ELEC)=-22201.534 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=20.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.908 E(kin)=8.085 temperature=0.546 | | Etotal =10.852 grad(E)=0.160 E(BOND)=15.529 E(ANGL)=7.031 | | E(DIHE)=2.990 E(IMPR)=2.249 E(VDW )=5.117 E(ELEC)=13.927 | | E(HARM)=0.000 E(CDIH)=1.232 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16331.771 E(kin)=759.642 temperature=51.267 | | Etotal =-17091.413 grad(E)=11.646 E(BOND)=770.555 E(ANGL)=390.856 | | E(DIHE)=2249.327 E(IMPR)=117.197 E(VDW )=1475.167 E(ELEC)=-22121.006 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=20.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.410 E(kin)=28.643 temperature=1.933 | | Etotal =96.936 grad(E)=0.508 E(BOND)=20.624 E(ANGL)=19.717 | | E(DIHE)=3.317 E(IMPR)=5.514 E(VDW )=45.249 E(ELEC)=104.377 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=1.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16382.572 E(kin)=726.217 temperature=49.011 | | Etotal =-17108.790 grad(E)=11.741 E(BOND)=785.655 E(ANGL)=405.860 | | E(DIHE)=2241.260 E(IMPR)=116.591 E(VDW )=1500.493 E(ELEC)=-22188.340 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=20.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16395.735 E(kin)=738.050 temperature=49.809 | | Etotal =-17133.786 grad(E)=11.419 E(BOND)=766.682 E(ANGL)=392.786 | | E(DIHE)=2241.729 E(IMPR)=112.661 E(VDW )=1507.709 E(ELEC)=-22184.464 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=21.454 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.035 E(kin)=5.564 temperature=0.376 | | Etotal =10.385 grad(E)=0.108 E(BOND)=13.518 E(ANGL)=6.440 | | E(DIHE)=2.157 E(IMPR)=3.053 E(VDW )=9.409 E(ELEC)=15.632 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=1.843 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16347.762 E(kin)=754.244 temperature=50.902 | | Etotal =-17102.006 grad(E)=11.589 E(BOND)=769.587 E(ANGL)=391.339 | | E(DIHE)=2247.427 E(IMPR)=116.063 E(VDW )=1483.303 E(ELEC)=-22136.871 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=20.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.805 E(kin)=26.654 temperature=1.799 | | Etotal =86.087 grad(E)=0.454 E(BOND)=19.171 E(ANGL)=17.396 | | E(DIHE)=4.499 E(IMPR)=5.384 E(VDW )=41.908 E(ELEC)=94.800 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=1.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 velocity [A/ps] : -0.00718 0.00526 -0.00152 ang. mom. [amu A/ps] : -16362.54831 55423.25347 25197.22551 kin. ener. [Kcal/mol] : 0.02422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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)=-16741.679 E(kin)=367.110 temperature=24.775 | | Etotal =-17108.790 grad(E)=11.741 E(BOND)=785.655 E(ANGL)=405.860 | | E(DIHE)=2241.260 E(IMPR)=116.591 E(VDW )=1500.493 E(ELEC)=-22188.340 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=20.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17145.000 E(kin)=383.621 temperature=25.890 | | Etotal =-17528.620 grad(E)=8.094 E(BOND)=693.955 E(ANGL)=306.257 | | E(DIHE)=2240.162 E(IMPR)=92.635 E(VDW )=1528.058 E(ELEC)=-22417.443 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=21.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17000.044 E(kin)=419.517 temperature=28.312 | | Etotal =-17419.561 grad(E)=8.823 E(BOND)=693.054 E(ANGL)=325.881 | | E(DIHE)=2240.057 E(IMPR)=98.921 E(VDW )=1492.609 E(ELEC)=-22298.570 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=21.299 | | 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)=122.326 E(kin)=28.325 temperature=1.912 | | Etotal =99.534 grad(E)=0.746 E(BOND)=20.543 E(ANGL)=19.300 | | E(DIHE)=2.880 E(IMPR)=5.441 E(VDW )=16.288 E(ELEC)=72.747 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=0.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17198.485 E(kin)=371.259 temperature=25.055 | | Etotal =-17569.744 grad(E)=7.714 E(BOND)=694.924 E(ANGL)=291.222 | | E(DIHE)=2247.047 E(IMPR)=93.680 E(VDW )=1549.030 E(ELEC)=-22469.699 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=19.785 | | 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)=-17175.987 E(kin)=376.565 temperature=25.414 | | Etotal =-17552.552 grad(E)=7.947 E(BOND)=674.034 E(ANGL)=300.536 | | E(DIHE)=2242.071 E(IMPR)=94.510 E(VDW )=1549.108 E(ELEC)=-22438.329 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.011 E(kin)=8.032 temperature=0.542 | | Etotal =16.550 grad(E)=0.270 E(BOND)=15.438 E(ANGL)=7.044 | | E(DIHE)=3.373 E(IMPR)=2.653 E(VDW )=7.980 E(ELEC)=22.467 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=0.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17088.015 E(kin)=398.041 temperature=26.863 | | Etotal =-17486.057 grad(E)=8.385 E(BOND)=683.544 E(ANGL)=313.209 | | E(DIHE)=2241.064 E(IMPR)=96.716 E(VDW )=1520.859 E(ELEC)=-22368.450 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=20.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.891 E(kin)=29.910 temperature=2.019 | | Etotal =97.530 grad(E)=0.712 E(BOND)=20.509 E(ANGL)=19.278 | | E(DIHE)=3.294 E(IMPR)=4.815 E(VDW )=31.024 E(ELEC)=88.213 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=1.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17193.753 E(kin)=376.997 temperature=25.443 | | Etotal =-17570.750 grad(E)=7.761 E(BOND)=677.125 E(ANGL)=295.635 | | E(DIHE)=2238.741 E(IMPR)=96.528 E(VDW )=1543.184 E(ELEC)=-22447.301 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=18.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17198.185 E(kin)=370.071 temperature=24.975 | | Etotal =-17568.256 grad(E)=7.835 E(BOND)=672.480 E(ANGL)=296.448 | | E(DIHE)=2242.424 E(IMPR)=95.405 E(VDW )=1543.690 E(ELEC)=-22444.847 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=20.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.085 E(kin)=5.769 temperature=0.389 | | Etotal =6.129 grad(E)=0.164 E(BOND)=14.509 E(ANGL)=3.889 | | E(DIHE)=2.555 E(IMPR)=1.692 E(VDW )=4.920 E(ELEC)=14.541 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=0.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17124.739 E(kin)=388.718 temperature=26.234 | | Etotal =-17513.457 grad(E)=8.202 E(BOND)=679.856 E(ANGL)=307.622 | | E(DIHE)=2241.517 E(IMPR)=96.279 E(VDW )=1528.469 E(ELEC)=-22393.915 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=20.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.716 E(kin)=27.953 temperature=1.886 | | Etotal =88.631 grad(E)=0.644 E(BOND)=19.437 E(ANGL)=17.755 | | E(DIHE)=3.134 E(IMPR)=4.098 E(VDW )=27.669 E(ELEC)=80.964 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=0.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17175.243 E(kin)=359.839 temperature=24.285 | | Etotal =-17535.082 grad(E)=8.184 E(BOND)=683.276 E(ANGL)=309.779 | | E(DIHE)=2236.060 E(IMPR)=94.649 E(VDW )=1532.490 E(ELEC)=-22417.346 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=20.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17188.085 E(kin)=367.962 temperature=24.833 | | Etotal =-17556.046 grad(E)=7.883 E(BOND)=671.214 E(ANGL)=303.218 | | E(DIHE)=2235.943 E(IMPR)=94.424 E(VDW )=1517.650 E(ELEC)=-22403.167 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=19.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.220 E(kin)=4.813 temperature=0.325 | | Etotal =8.717 grad(E)=0.107 E(BOND)=15.101 E(ANGL)=4.828 | | E(DIHE)=1.748 E(IMPR)=1.523 E(VDW )=14.706 E(ELEC)=23.220 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17140.575 E(kin)=383.529 temperature=25.884 | | Etotal =-17524.104 grad(E)=8.122 E(BOND)=677.695 E(ANGL)=306.521 | | E(DIHE)=2240.124 E(IMPR)=95.815 E(VDW )=1525.764 E(ELEC)=-22396.228 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=20.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.277 E(kin)=25.934 temperature=1.750 | | Etotal =79.061 grad(E)=0.577 E(BOND)=18.824 E(ANGL)=15.681 | | E(DIHE)=3.736 E(IMPR)=3.718 E(VDW )=25.499 E(ELEC)=71.184 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.91792 -6.71754 24.07502 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= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.082 grad(E)=8.184 E(BOND)=683.276 E(ANGL)=309.779 | | E(DIHE)=2236.060 E(IMPR)=94.649 E(VDW )=1532.490 E(ELEC)=-22417.346 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=20.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17543.119 grad(E)=7.892 E(BOND)=679.697 E(ANGL)=306.522 | | E(DIHE)=2236.050 E(IMPR)=93.859 E(VDW )=1532.327 E(ELEC)=-22417.567 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=20.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17602.198 grad(E)=5.507 E(BOND)=652.335 E(ANGL)=283.084 | | E(DIHE)=2236.017 E(IMPR)=89.095 E(VDW )=1530.953 E(ELEC)=-22419.559 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=20.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17648.819 grad(E)=4.713 E(BOND)=623.890 E(ANGL)=267.859 | | E(DIHE)=2236.264 E(IMPR)=92.147 E(VDW )=1528.714 E(ELEC)=-22423.507 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=20.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17666.510 grad(E)=6.760 E(BOND)=604.389 E(ANGL)=262.846 | | E(DIHE)=2236.271 E(IMPR)=100.992 E(VDW )=1526.407 E(ELEC)=-22422.735 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=20.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17673.460 grad(E)=4.102 E(BOND)=609.020 E(ANGL)=263.874 | | E(DIHE)=2236.234 E(IMPR)=87.778 E(VDW )=1527.160 E(ELEC)=-22423.003 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=20.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17699.494 grad(E)=2.342 E(BOND)=596.532 E(ANGL)=256.038 | | E(DIHE)=2235.933 E(IMPR)=83.258 E(VDW )=1525.043 E(ELEC)=-22421.345 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=19.979 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17704.314 grad(E)=2.794 E(BOND)=593.785 E(ANGL)=253.166 | | E(DIHE)=2235.800 E(IMPR)=84.611 E(VDW )=1523.779 E(ELEC)=-22420.264 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=19.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.399 grad(E)=3.186 E(BOND)=588.831 E(ANGL)=249.280 | | E(DIHE)=2235.854 E(IMPR)=84.465 E(VDW )=1521.390 E(ELEC)=-22419.793 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=19.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17715.994 grad(E)=2.548 E(BOND)=589.318 E(ANGL)=249.696 | | E(DIHE)=2235.826 E(IMPR)=82.620 E(VDW )=1521.813 E(ELEC)=-22419.879 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=19.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17728.348 grad(E)=2.138 E(BOND)=584.704 E(ANGL)=247.056 | | E(DIHE)=2235.634 E(IMPR)=81.012 E(VDW )=1519.478 E(ELEC)=-22420.709 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=19.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17729.336 grad(E)=2.779 E(BOND)=583.856 E(ANGL)=246.587 | | E(DIHE)=2235.582 E(IMPR)=82.556 E(VDW )=1518.649 E(ELEC)=-22421.018 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=19.346 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.677 grad(E)=2.512 E(BOND)=581.094 E(ANGL)=245.063 | | E(DIHE)=2235.114 E(IMPR)=81.024 E(VDW )=1515.007 E(ELEC)=-22425.026 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=19.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17743.757 grad(E)=2.705 E(BOND)=581.130 E(ANGL)=245.115 | | E(DIHE)=2235.084 E(IMPR)=81.508 E(VDW )=1514.735 E(ELEC)=-22425.348 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=19.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17748.258 grad(E)=4.391 E(BOND)=581.679 E(ANGL)=244.381 | | E(DIHE)=2234.918 E(IMPR)=87.965 E(VDW )=1510.908 E(ELEC)=-22431.530 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=18.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17751.933 grad(E)=2.396 E(BOND)=580.655 E(ANGL)=244.175 | | E(DIHE)=2234.966 E(IMPR)=81.326 E(VDW )=1512.363 E(ELEC)=-22429.057 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=18.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17761.620 grad(E)=1.682 E(BOND)=580.539 E(ANGL)=242.116 | | E(DIHE)=2234.935 E(IMPR)=79.751 E(VDW )=1510.391 E(ELEC)=-22432.719 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=18.817 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17765.030 grad(E)=2.357 E(BOND)=582.502 E(ANGL)=241.116 | | E(DIHE)=2234.962 E(IMPR)=81.235 E(VDW )=1508.530 E(ELEC)=-22436.514 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=18.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17779.715 grad(E)=2.144 E(BOND)=583.856 E(ANGL)=238.355 | | E(DIHE)=2234.848 E(IMPR)=81.223 E(VDW )=1504.805 E(ELEC)=-22445.923 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.092 grad(E)=2.509 E(BOND)=584.746 E(ANGL)=238.341 | | E(DIHE)=2234.839 E(IMPR)=82.336 E(VDW )=1504.199 E(ELEC)=-22447.685 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=18.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.761 grad(E)=4.507 E(BOND)=589.586 E(ANGL)=238.593 | | E(DIHE)=2234.731 E(IMPR)=88.996 E(VDW )=1500.503 E(ELEC)=-22460.345 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=18.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17789.007 grad(E)=2.462 E(BOND)=586.375 E(ANGL)=237.907 | | E(DIHE)=2234.748 E(IMPR)=82.168 E(VDW )=1501.846 E(ELEC)=-22455.188 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=18.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.482 grad(E)=1.571 E(BOND)=588.945 E(ANGL)=237.542 | | E(DIHE)=2234.386 E(IMPR)=80.116 E(VDW )=1499.899 E(ELEC)=-22462.418 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=18.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17798.586 grad(E)=1.730 E(BOND)=589.548 E(ANGL)=237.638 | | E(DIHE)=2234.347 E(IMPR)=80.388 E(VDW )=1499.706 E(ELEC)=-22463.256 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=18.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.488 grad(E)=1.372 E(BOND)=589.957 E(ANGL)=236.410 | | E(DIHE)=2234.495 E(IMPR)=79.185 E(VDW )=1498.989 E(ELEC)=-22466.497 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=18.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17804.873 grad(E)=1.733 E(BOND)=590.482 E(ANGL)=236.257 | | E(DIHE)=2234.554 E(IMPR)=79.648 E(VDW )=1498.792 E(ELEC)=-22467.561 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=18.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17811.161 grad(E)=1.987 E(BOND)=589.703 E(ANGL)=234.681 | | E(DIHE)=2234.597 E(IMPR)=79.706 E(VDW )=1498.206 E(ELEC)=-22470.974 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=18.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17811.161 grad(E)=1.987 E(BOND)=589.703 E(ANGL)=234.681 | | E(DIHE)=2234.597 E(IMPR)=79.706 E(VDW )=1498.206 E(ELEC)=-22470.973 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=18.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.658 grad(E)=1.551 E(BOND)=587.603 E(ANGL)=233.957 | | E(DIHE)=2234.483 E(IMPR)=78.789 E(VDW )=1497.904 E(ELEC)=-22474.261 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=18.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.947 grad(E)=1.862 E(BOND)=587.447 E(ANGL)=234.039 | | E(DIHE)=2234.466 E(IMPR)=79.403 E(VDW )=1497.884 E(ELEC)=-22475.044 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=18.480 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17824.916 grad(E)=2.169 E(BOND)=584.837 E(ANGL)=234.328 | | E(DIHE)=2234.354 E(IMPR)=79.436 E(VDW )=1498.121 E(ELEC)=-22478.692 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=18.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.015 grad(E)=1.912 E(BOND)=584.941 E(ANGL)=234.200 | | E(DIHE)=2234.363 E(IMPR)=78.976 E(VDW )=1498.072 E(ELEC)=-22478.280 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=18.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17827.253 grad(E)=2.569 E(BOND)=584.003 E(ANGL)=234.482 | | E(DIHE)=2234.265 E(IMPR)=80.346 E(VDW )=1498.621 E(ELEC)=-22481.614 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=18.357 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17828.735 grad(E)=1.391 E(BOND)=583.938 E(ANGL)=234.160 | | E(DIHE)=2234.296 E(IMPR)=78.169 E(VDW )=1498.364 E(ELEC)=-22480.325 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=18.380 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17831.845 grad(E)=0.984 E(BOND)=583.166 E(ANGL)=233.546 | | E(DIHE)=2234.234 E(IMPR)=77.446 E(VDW )=1498.654 E(ELEC)=-22481.581 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=18.357 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.423 grad(E)=1.341 E(BOND)=582.903 E(ANGL)=233.220 | | E(DIHE)=2234.169 E(IMPR)=77.719 E(VDW )=1499.125 E(ELEC)=-22483.312 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=18.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.497 grad(E)=1.663 E(BOND)=581.965 E(ANGL)=232.459 | | E(DIHE)=2234.105 E(IMPR)=77.801 E(VDW )=1500.032 E(ELEC)=-22487.695 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=18.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17838.639 grad(E)=1.974 E(BOND)=581.991 E(ANGL)=232.447 | | E(DIHE)=2234.097 E(IMPR)=78.288 E(VDW )=1500.238 E(ELEC)=-22488.557 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=18.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17843.482 grad(E)=1.558 E(BOND)=583.090 E(ANGL)=233.015 | | E(DIHE)=2233.960 E(IMPR)=77.112 E(VDW )=1501.611 E(ELEC)=-22495.162 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=18.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17843.507 grad(E)=1.447 E(BOND)=582.944 E(ANGL)=232.929 | | E(DIHE)=2233.968 E(IMPR)=76.977 E(VDW )=1501.509 E(ELEC)=-22494.721 | | E(HARM)=0.000 E(CDIH)=4.555 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.513 grad(E)=1.051 E(BOND)=583.375 E(ANGL)=232.851 | | E(DIHE)=2233.757 E(IMPR)=76.523 E(VDW )=1502.361 E(ELEC)=-22499.181 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=18.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17849.086 grad(E)=1.528 E(BOND)=584.763 E(ANGL)=233.331 | | E(DIHE)=2233.540 E(IMPR)=77.315 E(VDW )=1503.432 E(ELEC)=-22504.206 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17852.052 grad(E)=2.221 E(BOND)=587.621 E(ANGL)=232.998 | | E(DIHE)=2232.915 E(IMPR)=79.251 E(VDW )=1505.795 E(ELEC)=-22513.402 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=18.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17852.883 grad(E)=1.435 E(BOND)=586.373 E(ANGL)=232.895 | | E(DIHE)=2233.107 E(IMPR)=77.473 E(VDW )=1504.996 E(ELEC)=-22510.480 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=18.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17856.747 grad(E)=1.152 E(BOND)=587.235 E(ANGL)=231.624 | | E(DIHE)=2233.095 E(IMPR)=77.096 E(VDW )=1506.530 E(ELEC)=-22515.201 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=18.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17856.841 grad(E)=1.335 E(BOND)=587.547 E(ANGL)=231.487 | | E(DIHE)=2233.096 E(IMPR)=77.355 E(VDW )=1506.825 E(ELEC)=-22516.052 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=18.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17860.746 grad(E)=1.089 E(BOND)=588.396 E(ANGL)=230.349 | | E(DIHE)=2233.121 E(IMPR)=76.593 E(VDW )=1508.569 E(ELEC)=-22520.781 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=18.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17860.822 grad(E)=1.245 E(BOND)=588.673 E(ANGL)=230.254 | | E(DIHE)=2233.129 E(IMPR)=76.764 E(VDW )=1508.864 E(ELEC)=-22521.533 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=18.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17863.464 grad(E)=1.803 E(BOND)=589.404 E(ANGL)=230.067 | | E(DIHE)=2233.057 E(IMPR)=77.295 E(VDW )=1510.936 E(ELEC)=-22527.213 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=18.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17863.617 grad(E)=1.443 E(BOND)=589.127 E(ANGL)=230.012 | | E(DIHE)=2233.067 E(IMPR)=76.796 E(VDW )=1510.530 E(ELEC)=-22526.141 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=18.575 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17866.432 grad(E)=1.211 E(BOND)=589.227 E(ANGL)=229.971 | | E(DIHE)=2233.064 E(IMPR)=76.540 E(VDW )=1512.282 E(ELEC)=-22530.481 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=18.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17866.432 grad(E)=1.220 E(BOND)=589.232 E(ANGL)=229.973 | | E(DIHE)=2233.064 E(IMPR)=76.550 E(VDW )=1512.295 E(ELEC)=-22530.512 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=18.618 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17869.266 grad(E)=0.986 E(BOND)=588.049 E(ANGL)=229.358 | | E(DIHE)=2233.305 E(IMPR)=76.478 E(VDW )=1513.600 E(ELEC)=-22533.051 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=18.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17869.852 grad(E)=1.445 E(BOND)=587.594 E(ANGL)=229.170 | | E(DIHE)=2233.484 E(IMPR)=77.147 E(VDW )=1514.564 E(ELEC)=-22534.838 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=18.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17871.647 grad(E)=1.767 E(BOND)=586.257 E(ANGL)=228.938 | | E(DIHE)=2233.991 E(IMPR)=77.733 E(VDW )=1517.018 E(ELEC)=-22538.738 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=18.741 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17872.171 grad(E)=1.107 E(BOND)=586.493 E(ANGL)=228.862 | | E(DIHE)=2233.823 E(IMPR)=76.825 E(VDW )=1516.204 E(ELEC)=-22537.485 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=18.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-17874.249 grad(E)=0.730 E(BOND)=585.511 E(ANGL)=228.539 | | E(DIHE)=2233.814 E(IMPR)=76.316 E(VDW )=1517.170 E(ELEC)=-22538.748 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=18.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.989 grad(E)=0.947 E(BOND)=584.929 E(ANGL)=228.497 | | E(DIHE)=2233.817 E(IMPR)=76.405 E(VDW )=1518.224 E(ELEC)=-22540.067 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=18.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17877.123 grad(E)=1.026 E(BOND)=584.664 E(ANGL)=228.601 | | E(DIHE)=2233.820 E(IMPR)=76.110 E(VDW )=1519.798 E(ELEC)=-22543.337 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=18.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17877.127 grad(E)=1.070 E(BOND)=584.674 E(ANGL)=228.619 | | E(DIHE)=2233.821 E(IMPR)=76.147 E(VDW )=1519.867 E(ELEC)=-22543.477 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=18.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17878.997 grad(E)=1.225 E(BOND)=585.112 E(ANGL)=228.657 | | E(DIHE)=2233.974 E(IMPR)=76.008 E(VDW )=1521.637 E(ELEC)=-22547.591 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=18.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17879.026 grad(E)=1.083 E(BOND)=585.019 E(ANGL)=228.622 | | E(DIHE)=2233.955 E(IMPR)=75.869 E(VDW )=1521.435 E(ELEC)=-22547.134 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=18.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17881.385 grad(E)=0.868 E(BOND)=585.271 E(ANGL)=228.284 | | E(DIHE)=2234.071 E(IMPR)=75.805 E(VDW )=1523.000 E(ELEC)=-22550.983 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=18.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17881.532 grad(E)=1.092 E(BOND)=585.501 E(ANGL)=228.280 | | E(DIHE)=2234.114 E(IMPR)=76.107 E(VDW )=1523.517 E(ELEC)=-22552.208 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17883.113 grad(E)=1.573 E(BOND)=586.121 E(ANGL)=227.847 | | E(DIHE)=2234.143 E(IMPR)=77.390 E(VDW )=1525.571 E(ELEC)=-22557.229 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=18.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17883.362 grad(E)=1.111 E(BOND)=585.833 E(ANGL)=227.886 | | E(DIHE)=2234.132 E(IMPR)=76.593 E(VDW )=1525.002 E(ELEC)=-22555.878 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=18.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17885.337 grad(E)=0.845 E(BOND)=586.473 E(ANGL)=227.629 | | E(DIHE)=2234.011 E(IMPR)=76.632 E(VDW )=1526.477 E(ELEC)=-22559.520 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=18.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17885.349 grad(E)=0.912 E(BOND)=586.568 E(ANGL)=227.631 | | E(DIHE)=2234.002 E(IMPR)=76.720 E(VDW )=1526.607 E(ELEC)=-22559.831 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=18.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17886.924 grad(E)=0.944 E(BOND)=587.159 E(ANGL)=227.430 | | E(DIHE)=2233.960 E(IMPR)=76.753 E(VDW )=1527.803 E(ELEC)=-22562.909 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=18.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17886.974 grad(E)=1.128 E(BOND)=587.346 E(ANGL)=227.423 | | E(DIHE)=2233.953 E(IMPR)=76.937 E(VDW )=1528.064 E(ELEC)=-22563.562 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=18.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17888.541 grad(E)=0.919 E(BOND)=588.310 E(ANGL)=227.345 | | E(DIHE)=2234.035 E(IMPR)=76.819 E(VDW )=1529.594 E(ELEC)=-22567.464 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=18.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17888.543 grad(E)=0.887 E(BOND)=588.267 E(ANGL)=227.341 | | E(DIHE)=2234.032 E(IMPR)=76.788 E(VDW )=1529.540 E(ELEC)=-22567.331 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=18.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.029 grad(E)=0.619 E(BOND)=588.376 E(ANGL)=227.126 | | E(DIHE)=2234.150 E(IMPR)=76.500 E(VDW )=1530.503 E(ELEC)=-22569.507 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=18.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.627 grad(E)=0.848 E(BOND)=588.853 E(ANGL)=227.086 | | E(DIHE)=2234.300 E(IMPR)=76.658 E(VDW )=1531.650 E(ELEC)=-22572.014 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=18.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-17892.245 grad(E)=1.081 E(BOND)=588.825 E(ANGL)=226.797 | | E(DIHE)=2234.368 E(IMPR)=76.857 E(VDW )=1533.638 E(ELEC)=-22575.587 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=18.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17892.281 grad(E)=0.935 E(BOND)=588.771 E(ANGL)=226.796 | | E(DIHE)=2234.357 E(IMPR)=76.692 E(VDW )=1533.374 E(ELEC)=-22575.125 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=18.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17893.793 grad(E)=0.943 E(BOND)=588.423 E(ANGL)=226.565 | | E(DIHE)=2234.264 E(IMPR)=76.940 E(VDW )=1535.150 E(ELEC)=-22578.026 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=18.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17893.804 grad(E)=0.865 E(BOND)=588.422 E(ANGL)=226.565 | | E(DIHE)=2234.271 E(IMPR)=76.841 E(VDW )=1535.005 E(ELEC)=-22577.796 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=18.336 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17895.374 grad(E)=0.656 E(BOND)=587.977 E(ANGL)=226.540 | | E(DIHE)=2234.159 E(IMPR)=76.739 E(VDW )=1536.532 E(ELEC)=-22580.294 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=18.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17895.453 grad(E)=0.801 E(BOND)=587.955 E(ANGL)=226.595 | | E(DIHE)=2234.131 E(IMPR)=76.889 E(VDW )=1536.968 E(ELEC)=-22580.990 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=18.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17896.720 grad(E)=1.005 E(BOND)=587.495 E(ANGL)=226.685 | | E(DIHE)=2234.119 E(IMPR)=76.981 E(VDW )=1538.782 E(ELEC)=-22583.966 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=18.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17896.737 grad(E)=0.899 E(BOND)=587.512 E(ANGL)=226.654 | | E(DIHE)=2234.119 E(IMPR)=76.883 E(VDW )=1538.593 E(ELEC)=-22583.662 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=18.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.799 grad(E)=0.948 E(BOND)=587.317 E(ANGL)=226.861 | | E(DIHE)=2234.123 E(IMPR)=76.732 E(VDW )=1540.306 E(ELEC)=-22586.481 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=18.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17897.831 grad(E)=0.799 E(BOND)=587.312 E(ANGL)=226.808 | | E(DIHE)=2234.122 E(IMPR)=76.629 E(VDW )=1540.050 E(ELEC)=-22586.067 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=18.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17899.054 grad(E)=0.601 E(BOND)=587.184 E(ANGL)=226.735 | | E(DIHE)=2234.018 E(IMPR)=76.292 E(VDW )=1541.202 E(ELEC)=-22587.881 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=18.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17899.294 grad(E)=0.851 E(BOND)=587.256 E(ANGL)=226.785 | | E(DIHE)=2233.952 E(IMPR)=76.368 E(VDW )=1542.003 E(ELEC)=-22589.114 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=18.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17900.129 grad(E)=1.367 E(BOND)=587.611 E(ANGL)=226.652 | | E(DIHE)=2233.785 E(IMPR)=76.764 E(VDW )=1544.035 E(ELEC)=-22592.513 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=19.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17900.318 grad(E)=0.921 E(BOND)=587.437 E(ANGL)=226.648 | | E(DIHE)=2233.833 E(IMPR)=76.331 E(VDW )=1543.417 E(ELEC)=-22591.494 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=18.993 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.661 grad(E)=0.608 E(BOND)=587.889 E(ANGL)=226.526 | | E(DIHE)=2233.844 E(IMPR)=76.074 E(VDW )=1544.856 E(ELEC)=-22594.404 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=19.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17901.805 grad(E)=0.777 E(BOND)=588.218 E(ANGL)=226.545 | | E(DIHE)=2233.853 E(IMPR)=76.200 E(VDW )=1545.521 E(ELEC)=-22595.719 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=19.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.007 grad(E)=0.709 E(BOND)=588.911 E(ANGL)=226.443 | | E(DIHE)=2233.970 E(IMPR)=76.202 E(VDW )=1547.153 E(ELEC)=-22599.349 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=19.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17903.029 grad(E)=0.810 E(BOND)=589.056 E(ANGL)=226.451 | | E(DIHE)=2233.989 E(IMPR)=76.297 E(VDW )=1547.410 E(ELEC)=-22599.910 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=19.210 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17903.998 grad(E)=0.935 E(BOND)=589.914 E(ANGL)=226.494 | | E(DIHE)=2233.954 E(IMPR)=76.574 E(VDW )=1549.411 E(ELEC)=-22604.132 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=19.273 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17904.042 grad(E)=0.761 E(BOND)=589.720 E(ANGL)=226.461 | | E(DIHE)=2233.959 E(IMPR)=76.395 E(VDW )=1549.062 E(ELEC)=-22603.406 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=19.261 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17905.120 grad(E)=0.603 E(BOND)=590.031 E(ANGL)=226.467 | | E(DIHE)=2233.954 E(IMPR)=76.238 E(VDW )=1550.530 E(ELEC)=-22606.144 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=19.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17905.169 grad(E)=0.735 E(BOND)=590.167 E(ANGL)=226.504 | | E(DIHE)=2233.954 E(IMPR)=76.333 E(VDW )=1550.925 E(ELEC)=-22606.870 | | E(HARM)=0.000 E(CDIH)=4.530 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17906.325 grad(E)=0.773 E(BOND)=590.174 E(ANGL)=226.392 | | E(DIHE)=2233.981 E(IMPR)=76.172 E(VDW )=1552.560 E(ELEC)=-22609.412 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.273 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17906.335 grad(E)=0.848 E(BOND)=590.199 E(ANGL)=226.398 | | E(DIHE)=2233.984 E(IMPR)=76.215 E(VDW )=1552.726 E(ELEC)=-22609.665 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=19.272 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17907.425 grad(E)=0.767 E(BOND)=590.387 E(ANGL)=226.362 | | E(DIHE)=2234.066 E(IMPR)=76.078 E(VDW )=1554.568 E(ELEC)=-22612.655 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=19.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17907.430 grad(E)=0.719 E(BOND)=590.362 E(ANGL)=226.355 | | E(DIHE)=2234.061 E(IMPR)=76.041 E(VDW )=1554.454 E(ELEC)=-22612.473 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.576 grad(E)=0.491 E(BOND)=590.365 E(ANGL)=226.244 | | E(DIHE)=2234.114 E(IMPR)=75.789 E(VDW )=1555.749 E(ELEC)=-22614.557 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=19.177 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.857 grad(E)=0.672 E(BOND)=590.581 E(ANGL)=226.307 | | E(DIHE)=2234.161 E(IMPR)=75.817 E(VDW )=1556.798 E(ELEC)=-22616.209 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=19.136 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17909.411 grad(E)=1.404 E(BOND)=590.289 E(ANGL)=226.296 | | E(DIHE)=2234.166 E(IMPR)=76.620 E(VDW )=1558.821 E(ELEC)=-22619.165 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17909.657 grad(E)=0.872 E(BOND)=590.308 E(ANGL)=226.252 | | E(DIHE)=2234.162 E(IMPR)=76.038 E(VDW )=1558.093 E(ELEC)=-22618.114 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=19.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-17910.598 grad(E)=0.518 E(BOND)=590.075 E(ANGL)=226.196 | | E(DIHE)=2234.193 E(IMPR)=75.926 E(VDW )=1559.386 E(ELEC)=-22619.901 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=18.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17910.628 grad(E)=0.598 E(BOND)=590.072 E(ANGL)=226.214 | | E(DIHE)=2234.200 E(IMPR)=75.988 E(VDW )=1559.665 E(ELEC)=-22620.281 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=18.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17911.360 grad(E)=0.465 E(BOND)=589.819 E(ANGL)=225.974 | | E(DIHE)=2234.265 E(IMPR)=75.958 E(VDW )=1560.314 E(ELEC)=-22621.192 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=18.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0003 ----------------------- | Etotal =-17911.769 grad(E)=0.733 E(BOND)=589.672 E(ANGL)=225.759 | | E(DIHE)=2234.371 E(IMPR)=76.188 E(VDW )=1561.298 E(ELEC)=-22622.549 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=18.911 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17912.433 grad(E)=1.091 E(BOND)=589.920 E(ANGL)=225.740 | | E(DIHE)=2234.395 E(IMPR)=76.632 E(VDW )=1562.937 E(ELEC)=-22625.521 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=18.860 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17912.574 grad(E)=0.738 E(BOND)=589.790 E(ANGL)=225.709 | | E(DIHE)=2234.386 E(IMPR)=76.268 E(VDW )=1562.448 E(ELEC)=-22624.646 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=18.874 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17913.564 grad(E)=0.557 E(BOND)=590.158 E(ANGL)=225.771 | | E(DIHE)=2234.384 E(IMPR)=76.288 E(VDW )=1563.629 E(ELEC)=-22627.227 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=18.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17913.621 grad(E)=0.689 E(BOND)=590.332 E(ANGL)=225.832 | | E(DIHE)=2234.386 E(IMPR)=76.420 E(VDW )=1563.990 E(ELEC)=-22628.003 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=18.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17914.508 grad(E)=0.744 E(BOND)=590.814 E(ANGL)=225.942 | | E(DIHE)=2234.502 E(IMPR)=76.329 E(VDW )=1565.343 E(ELEC)=-22630.842 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=18.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17914.509 grad(E)=0.725 E(BOND)=590.796 E(ANGL)=225.936 | | E(DIHE)=2234.498 E(IMPR)=76.317 E(VDW )=1565.307 E(ELEC)=-22630.767 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=18.809 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17915.388 grad(E)=0.679 E(BOND)=590.983 E(ANGL)=225.786 | | E(DIHE)=2234.707 E(IMPR)=76.294 E(VDW )=1566.591 E(ELEC)=-22633.166 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=18.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17915.388 grad(E)=0.672 E(BOND)=590.979 E(ANGL)=225.787 | | E(DIHE)=2234.705 E(IMPR)=76.289 E(VDW )=1566.577 E(ELEC)=-22633.141 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=18.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17916.354 grad(E)=0.505 E(BOND)=590.925 E(ANGL)=225.640 | | E(DIHE)=2234.851 E(IMPR)=76.179 E(VDW )=1567.623 E(ELEC)=-22635.020 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=18.824 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17916.441 grad(E)=0.652 E(BOND)=590.997 E(ANGL)=225.641 | | E(DIHE)=2234.916 E(IMPR)=76.267 E(VDW )=1568.051 E(ELEC)=-22635.773 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=18.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17916.907 grad(E)=1.255 E(BOND)=591.282 E(ANGL)=225.753 | | E(DIHE)=2234.940 E(IMPR)=76.765 E(VDW )=1569.425 E(ELEC)=-22638.570 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=18.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17917.089 grad(E)=0.791 E(BOND)=591.127 E(ANGL)=225.681 | | E(DIHE)=2234.931 E(IMPR)=76.348 E(VDW )=1568.944 E(ELEC)=-22637.604 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=18.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-17917.957 grad(E)=0.478 E(BOND)=591.360 E(ANGL)=225.796 | | E(DIHE)=2234.883 E(IMPR)=76.174 E(VDW )=1569.826 E(ELEC)=-22639.513 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=18.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17918.069 grad(E)=0.598 E(BOND)=591.577 E(ANGL)=225.916 | | E(DIHE)=2234.861 E(IMPR)=76.240 E(VDW )=1570.285 E(ELEC)=-22640.485 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=18.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17918.906 grad(E)=0.457 E(BOND)=591.504 E(ANGL)=225.900 | | E(DIHE)=2234.860 E(IMPR)=76.180 E(VDW )=1571.039 E(ELEC)=-22641.966 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=18.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.185 grad(E)=0.688 E(BOND)=591.605 E(ANGL)=225.999 | | E(DIHE)=2234.863 E(IMPR)=76.357 E(VDW )=1571.807 E(ELEC)=-22643.438 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=18.987 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17919.661 grad(E)=1.103 E(BOND)=591.389 E(ANGL)=226.082 | | E(DIHE)=2234.819 E(IMPR)=76.719 E(VDW )=1573.354 E(ELEC)=-22645.646 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=19.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17919.894 grad(E)=0.658 E(BOND)=591.398 E(ANGL)=226.001 | | E(DIHE)=2234.833 E(IMPR)=76.314 E(VDW )=1572.783 E(ELEC)=-22644.845 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=19.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17920.696 grad(E)=0.487 E(BOND)=590.942 E(ANGL)=225.875 | | E(DIHE)=2234.718 E(IMPR)=76.366 E(VDW )=1573.657 E(ELEC)=-22645.829 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=19.058 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17920.735 grad(E)=0.595 E(BOND)=590.866 E(ANGL)=225.874 | | E(DIHE)=2234.688 E(IMPR)=76.471 E(VDW )=1573.899 E(ELEC)=-22646.096 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=19.065 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17921.397 grad(E)=0.664 E(BOND)=590.633 E(ANGL)=225.995 | | E(DIHE)=2234.644 E(IMPR)=76.471 E(VDW )=1574.788 E(ELEC)=-22647.492 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17921.398 grad(E)=0.651 E(BOND)=590.635 E(ANGL)=225.991 | | E(DIHE)=2234.644 E(IMPR)=76.463 E(VDW )=1574.771 E(ELEC)=-22647.466 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.100 grad(E)=0.569 E(BOND)=590.593 E(ANGL)=226.259 | | E(DIHE)=2234.652 E(IMPR)=76.191 E(VDW )=1575.639 E(ELEC)=-22649.040 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=19.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17922.102 grad(E)=0.603 E(BOND)=590.600 E(ANGL)=226.281 | | E(DIHE)=2234.652 E(IMPR)=76.199 E(VDW )=1575.694 E(ELEC)=-22649.137 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=19.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.850 grad(E)=0.479 E(BOND)=590.595 E(ANGL)=226.454 | | E(DIHE)=2234.642 E(IMPR)=76.042 E(VDW )=1576.470 E(ELEC)=-22650.687 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=19.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17922.894 grad(E)=0.598 E(BOND)=590.641 E(ANGL)=226.536 | | E(DIHE)=2234.641 E(IMPR)=76.096 E(VDW )=1576.714 E(ELEC)=-22651.165 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=19.052 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17923.591 grad(E)=0.741 E(BOND)=590.715 E(ANGL)=226.420 | | E(DIHE)=2234.725 E(IMPR)=76.143 E(VDW )=1577.771 E(ELEC)=-22652.976 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=19.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17923.598 grad(E)=0.673 E(BOND)=590.693 E(ANGL)=226.420 | | E(DIHE)=2234.717 E(IMPR)=76.100 E(VDW )=1577.676 E(ELEC)=-22652.816 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=19.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17924.125 grad(E)=0.746 E(BOND)=590.870 E(ANGL)=226.129 | | E(DIHE)=2234.748 E(IMPR)=76.192 E(VDW )=1578.703 E(ELEC)=-22654.342 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=18.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17924.161 grad(E)=0.581 E(BOND)=590.811 E(ANGL)=226.171 | | E(DIHE)=2234.741 E(IMPR)=76.078 E(VDW )=1578.495 E(ELEC)=-22654.037 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=18.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17924.754 grad(E)=0.434 E(BOND)=590.948 E(ANGL)=225.943 | | E(DIHE)=2234.768 E(IMPR)=76.018 E(VDW )=1579.148 E(ELEC)=-22655.141 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=18.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17924.886 grad(E)=0.618 E(BOND)=591.133 E(ANGL)=225.829 | | E(DIHE)=2234.791 E(IMPR)=76.132 E(VDW )=1579.639 E(ELEC)=-22655.959 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=18.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17925.272 grad(E)=0.891 E(BOND)=591.713 E(ANGL)=225.755 | | E(DIHE)=2234.992 E(IMPR)=76.302 E(VDW )=1580.793 E(ELEC)=-22658.332 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=18.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17925.380 grad(E)=0.576 E(BOND)=591.492 E(ANGL)=225.754 | | E(DIHE)=2234.927 E(IMPR)=76.084 E(VDW )=1580.422 E(ELEC)=-22657.577 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=18.933 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.985 grad(E)=0.404 E(BOND)=591.766 E(ANGL)=225.739 | | E(DIHE)=2235.032 E(IMPR)=75.954 E(VDW )=1581.092 E(ELEC)=-22659.040 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=18.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17926.099 grad(E)=0.552 E(BOND)=592.035 E(ANGL)=225.782 | | E(DIHE)=2235.104 E(IMPR)=75.999 E(VDW )=1581.540 E(ELEC)=-22660.002 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=18.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17926.665 grad(E)=0.690 E(BOND)=592.326 E(ANGL)=225.751 | | E(DIHE)=2235.260 E(IMPR)=75.951 E(VDW )=1582.645 E(ELEC)=-22661.978 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=18.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17926.674 grad(E)=0.611 E(BOND)=592.278 E(ANGL)=225.745 | | E(DIHE)=2235.242 E(IMPR)=75.911 E(VDW )=1582.519 E(ELEC)=-22661.756 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=18.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.343 grad(E)=0.452 E(BOND)=592.233 E(ANGL)=225.587 | | E(DIHE)=2235.343 E(IMPR)=75.714 E(VDW )=1583.470 E(ELEC)=-22663.055 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=18.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17927.362 grad(E)=0.527 E(BOND)=592.253 E(ANGL)=225.576 | | E(DIHE)=2235.364 E(IMPR)=75.734 E(VDW )=1583.657 E(ELEC)=-22663.306 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17928.013 grad(E)=0.408 E(BOND)=592.026 E(ANGL)=225.507 | | E(DIHE)=2235.354 E(IMPR)=75.703 E(VDW )=1584.426 E(ELEC)=-22664.391 | | E(HARM)=0.000 E(CDIH)=4.595 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17928.077 grad(E)=0.534 E(BOND)=591.993 E(ANGL)=225.518 | | E(DIHE)=2235.352 E(IMPR)=75.788 E(VDW )=1584.760 E(ELEC)=-22664.854 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=18.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17928.546 grad(E)=0.862 E(BOND)=591.863 E(ANGL)=225.638 | | E(DIHE)=2235.356 E(IMPR)=76.061 E(VDW )=1585.807 E(ELEC)=-22666.620 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=18.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17928.609 grad(E)=0.628 E(BOND)=591.857 E(ANGL)=225.582 | | E(DIHE)=2235.354 E(IMPR)=75.879 E(VDW )=1585.536 E(ELEC)=-22666.170 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=18.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17929.076 grad(E)=0.575 E(BOND)=591.793 E(ANGL)=225.739 | | E(DIHE)=2235.403 E(IMPR)=75.868 E(VDW )=1586.290 E(ELEC)=-22667.499 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=18.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17929.083 grad(E)=0.508 E(BOND)=591.789 E(ANGL)=225.715 | | E(DIHE)=2235.397 E(IMPR)=75.831 E(VDW )=1586.207 E(ELEC)=-22667.354 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=18.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17929.546 grad(E)=0.369 E(BOND)=591.649 E(ANGL)=225.693 | | E(DIHE)=2235.399 E(IMPR)=75.748 E(VDW )=1586.666 E(ELEC)=-22668.032 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=18.758 | | 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= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17929.702 grad(E)=0.530 E(BOND)=591.603 E(ANGL)=225.731 | | E(DIHE)=2235.403 E(IMPR)=75.804 E(VDW )=1587.134 E(ELEC)=-22668.711 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=18.758 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17929.929 grad(E)=0.954 E(BOND)=591.364 E(ANGL)=225.433 | | E(DIHE)=2235.462 E(IMPR)=76.176 E(VDW )=1588.053 E(ELEC)=-22669.815 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=18.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17930.080 grad(E)=0.548 E(BOND)=591.421 E(ANGL)=225.526 | | E(DIHE)=2235.438 E(IMPR)=75.857 E(VDW )=1587.694 E(ELEC)=-22669.388 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=18.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17930.597 grad(E)=0.356 E(BOND)=591.258 E(ANGL)=225.262 | | E(DIHE)=2235.546 E(IMPR)=75.733 E(VDW )=1588.259 E(ELEC)=-22670.091 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=18.811 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17930.678 grad(E)=0.460 E(BOND)=591.236 E(ANGL)=225.153 | | E(DIHE)=2235.610 E(IMPR)=75.753 E(VDW )=1588.590 E(ELEC)=-22670.495 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=18.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17931.163 grad(E)=0.463 E(BOND)=591.364 E(ANGL)=225.055 | | E(DIHE)=2235.522 E(IMPR)=75.881 E(VDW )=1589.195 E(ELEC)=-22671.711 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=18.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17931.175 grad(E)=0.540 E(BOND)=591.407 E(ANGL)=225.050 | | E(DIHE)=2235.507 E(IMPR)=75.947 E(VDW )=1589.307 E(ELEC)=-22671.933 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=18.888 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17931.641 grad(E)=0.503 E(BOND)=591.786 E(ANGL)=225.042 | | E(DIHE)=2235.450 E(IMPR)=76.033 E(VDW )=1589.986 E(ELEC)=-22673.511 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=18.932 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17931.643 grad(E)=0.472 E(BOND)=591.757 E(ANGL)=225.038 | | E(DIHE)=2235.454 E(IMPR)=76.010 E(VDW )=1589.945 E(ELEC)=-22673.418 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=18.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.127 grad(E)=0.352 E(BOND)=591.920 E(ANGL)=224.870 | | E(DIHE)=2235.466 E(IMPR)=76.028 E(VDW )=1590.390 E(ELEC)=-22674.369 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=18.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17932.205 grad(E)=0.480 E(BOND)=592.080 E(ANGL)=224.813 | | E(DIHE)=2235.475 E(IMPR)=76.133 E(VDW )=1590.659 E(ELEC)=-22674.932 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=18.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17932.647 grad(E)=0.647 E(BOND)=592.044 E(ANGL)=224.554 | | E(DIHE)=2235.484 E(IMPR)=76.200 E(VDW )=1591.278 E(ELEC)=-22675.785 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=18.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17932.668 grad(E)=0.526 E(BOND)=592.029 E(ANGL)=224.584 | | E(DIHE)=2235.482 E(IMPR)=76.130 E(VDW )=1591.167 E(ELEC)=-22675.635 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=18.953 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.070 grad(E)=0.549 E(BOND)=591.928 E(ANGL)=224.613 | | E(DIHE)=2235.483 E(IMPR)=76.075 E(VDW )=1591.637 E(ELEC)=-22676.410 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=18.946 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17933.077 grad(E)=0.483 E(BOND)=591.928 E(ANGL)=224.603 | | E(DIHE)=2235.482 E(IMPR)=76.048 E(VDW )=1591.581 E(ELEC)=-22676.321 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=18.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.533 grad(E)=0.340 E(BOND)=591.818 E(ANGL)=224.821 | | E(DIHE)=2235.395 E(IMPR)=75.907 E(VDW )=1591.865 E(ELEC)=-22676.964 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=18.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17933.578 grad(E)=0.439 E(BOND)=591.811 E(ANGL)=224.940 | | E(DIHE)=2235.359 E(IMPR)=75.922 E(VDW )=1591.988 E(ELEC)=-22677.235 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=18.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17934.044 grad(E)=0.467 E(BOND)=591.740 E(ANGL)=225.066 | | E(DIHE)=2235.287 E(IMPR)=75.974 E(VDW )=1592.318 E(ELEC)=-22678.056 | | E(HARM)=0.000 E(CDIH)=4.720 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17934.053 grad(E)=0.537 E(BOND)=591.747 E(ANGL)=225.098 | | E(DIHE)=2235.275 E(IMPR)=76.016 E(VDW )=1592.373 E(ELEC)=-22678.187 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=18.903 | | E(COUP)=0.000 E(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 =-17934.312 grad(E)=0.700 E(BOND)=591.698 E(ANGL)=225.159 | | E(DIHE)=2235.273 E(IMPR)=76.245 E(VDW )=1592.712 E(ELEC)=-22678.995 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=18.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17934.380 grad(E)=0.452 E(BOND)=591.690 E(ANGL)=225.124 | | E(DIHE)=2235.273 E(IMPR)=76.069 E(VDW )=1592.604 E(ELEC)=-22678.743 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=18.884 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17934.722 grad(E)=0.336 E(BOND)=591.537 E(ANGL)=225.007 | | E(DIHE)=2235.274 E(IMPR)=76.113 E(VDW )=1592.759 E(ELEC)=-22678.994 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=18.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17934.824 grad(E)=0.491 E(BOND)=591.455 E(ANGL)=224.937 | | E(DIHE)=2235.277 E(IMPR)=76.261 E(VDW )=1592.907 E(ELEC)=-22679.223 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=18.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17935.112 grad(E)=0.629 E(BOND)=591.417 E(ANGL)=224.891 | | E(DIHE)=2235.205 E(IMPR)=76.452 E(VDW )=1593.217 E(ELEC)=-22679.816 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=18.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17935.153 grad(E)=0.450 E(BOND)=591.405 E(ANGL)=224.889 | | E(DIHE)=2235.223 E(IMPR)=76.326 E(VDW )=1593.134 E(ELEC)=-22679.662 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=18.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.522 grad(E)=0.340 E(BOND)=591.457 E(ANGL)=224.941 | | E(DIHE)=2235.183 E(IMPR)=76.267 E(VDW )=1593.337 E(ELEC)=-22680.219 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=18.828 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17935.565 grad(E)=0.454 E(BOND)=591.517 E(ANGL)=224.989 | | E(DIHE)=2235.165 E(IMPR)=76.309 E(VDW )=1593.438 E(ELEC)=-22680.486 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=18.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17935.884 grad(E)=0.576 E(BOND)=591.732 E(ANGL)=224.900 | | E(DIHE)=2235.153 E(IMPR)=76.406 E(VDW )=1593.803 E(ELEC)=-22681.380 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=18.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17935.901 grad(E)=0.463 E(BOND)=591.676 E(ANGL)=224.906 | | E(DIHE)=2235.155 E(IMPR)=76.340 E(VDW )=1593.735 E(ELEC)=-22681.216 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.268 grad(E)=0.366 E(BOND)=591.896 E(ANGL)=224.750 | | E(DIHE)=2235.162 E(IMPR)=76.308 E(VDW )=1594.088 E(ELEC)=-22681.987 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=18.811 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17936.270 grad(E)=0.398 E(BOND)=591.926 E(ANGL)=224.740 | | E(DIHE)=2235.163 E(IMPR)=76.323 E(VDW )=1594.123 E(ELEC)=-22682.062 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=18.811 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.645 grad(E)=0.293 E(BOND)=592.030 E(ANGL)=224.612 | | E(DIHE)=2235.106 E(IMPR)=76.291 E(VDW )=1594.416 E(ELEC)=-22682.615 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=18.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17936.696 grad(E)=0.395 E(BOND)=592.130 E(ANGL)=224.574 | | E(DIHE)=2235.077 E(IMPR)=76.341 E(VDW )=1594.575 E(ELEC)=-22682.907 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=18.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-17937.064 grad(E)=0.530 E(BOND)=592.455 E(ANGL)=224.746 | | E(DIHE)=2234.940 E(IMPR)=76.390 E(VDW )=1594.985 E(ELEC)=-22684.054 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=18.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.069 grad(E)=0.471 E(BOND)=592.409 E(ANGL)=224.721 | | E(DIHE)=2234.954 E(IMPR)=76.359 E(VDW )=1594.940 E(ELEC)=-22683.930 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=18.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.321 grad(E)=0.585 E(BOND)=592.779 E(ANGL)=224.968 | | E(DIHE)=2234.882 E(IMPR)=76.311 E(VDW )=1595.309 E(ELEC)=-22685.035 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=18.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17937.351 grad(E)=0.427 E(BOND)=592.672 E(ANGL)=224.897 | | E(DIHE)=2234.899 E(IMPR)=76.261 E(VDW )=1595.217 E(ELEC)=-22684.764 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=18.846 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.650 grad(E)=0.339 E(BOND)=592.772 E(ANGL)=224.950 | | E(DIHE)=2234.891 E(IMPR)=76.165 E(VDW )=1595.458 E(ELEC)=-22685.376 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=18.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17937.677 grad(E)=0.442 E(BOND)=592.834 E(ANGL)=224.986 | | E(DIHE)=2234.888 E(IMPR)=76.180 E(VDW )=1595.556 E(ELEC)=-22685.621 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=18.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.946 grad(E)=0.472 E(BOND)=592.779 E(ANGL)=224.927 | | E(DIHE)=2234.863 E(IMPR)=76.250 E(VDW )=1595.902 E(ELEC)=-22686.229 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=18.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.954 grad(E)=0.397 E(BOND)=592.778 E(ANGL)=224.930 | | E(DIHE)=2234.867 E(IMPR)=76.208 E(VDW )=1595.850 E(ELEC)=-22686.139 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=18.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17938.264 grad(E)=0.286 E(BOND)=592.530 E(ANGL)=224.814 | | E(DIHE)=2234.849 E(IMPR)=76.200 E(VDW )=1596.072 E(ELEC)=-22686.314 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=18.874 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17938.322 grad(E)=0.393 E(BOND)=592.411 E(ANGL)=224.766 | | E(DIHE)=2234.839 E(IMPR)=76.263 E(VDW )=1596.220 E(ELEC)=-22686.427 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=18.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17938.614 grad(E)=0.538 E(BOND)=592.085 E(ANGL)=224.796 | | E(DIHE)=2234.838 E(IMPR)=76.373 E(VDW )=1596.516 E(ELEC)=-22686.823 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=18.912 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17938.626 grad(E)=0.448 E(BOND)=592.125 E(ANGL)=224.784 | | E(DIHE)=2234.838 E(IMPR)=76.320 E(VDW )=1596.468 E(ELEC)=-22686.760 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=18.907 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($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 74 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.630 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB1 R= 3.730 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.070 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.692 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.172 E(NOE)= 1.484 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 210 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.881 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 225 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 7.006 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.173 E(NOE)= 1.504 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.112 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 703 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.047 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.137 E(NOE)= 0.943 ========== spectrum 1 restraint 927 ========== set-i-atoms 9 PHE HN set-j-atoms 83 GLN HE21 83 GLN HE22 R= 6.479 NOE= 0.00 (- 0.00/+ 6.37) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 954 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.496 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.116 E(NOE)= 0.677 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.170948E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.731 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.731308 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 CB | 11 CG ) 1.571 1.520 0.051 0.662 250.000 ( 33 C | 34 N ) 1.271 1.329 -0.058 0.851 250.000 ( 36 N | 36 CA ) 1.402 1.458 -0.056 0.781 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190015E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CA | 11 CB | 11 CG ) 121.406 114.059 7.347 4.110 250.000 ( 11 CB | 11 CG | 11 CD ) 117.176 111.312 5.864 2.619 250.000 ( 53 CA | 53 CB | 53 HB1 ) 115.728 109.283 6.444 0.633 50.000 ( 56 CD | 56 CE | 56 HE1 ) 115.077 108.724 6.354 0.615 50.000 ( 66 N | 66 CA | 66 C ) 107.156 112.500 -5.344 2.175 250.000 ( 68 N | 68 CA | 68 HA ) 100.787 108.051 -7.264 0.804 50.000 ( 68 CB | 68 CA | 68 C ) 115.308 110.109 5.198 2.058 250.000 ( 80 N | 80 CA | 80 C ) 104.519 111.140 -6.621 3.338 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.928 120.002 -5.074 0.392 50.000 ( 89 HN | 89 N | 89 CA ) 114.010 119.237 -5.227 0.416 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 10 RMS deviation= 1.051 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05143 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 10.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 12 CA | 12 C | 13 N | 13 CA ) 174.585 180.000 5.415 0.893 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.188 180.000 -7.812 1.859 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.913 180.000 10.087 3.100 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.650 180.000 -7.350 1.646 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.477 180.000 7.523 1.724 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.282 180.000 7.718 1.814 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.713 180.000 -7.287 1.618 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.249 180.000 5.751 1.007 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.712 180.000 5.288 0.852 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.004 180.000 -5.996 1.095 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.469 180.000 6.531 1.299 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.070 180.000 -7.930 1.916 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.017 180.000 6.983 1.485 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.022 180.000 -5.978 1.089 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.577 180.000 -6.423 1.257 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.427 180.000 -6.573 1.316 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.703 180.000 7.297 1.622 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.970 180.000 -6.030 1.107 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.686 180.000 5.314 0.860 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -173.923 180.000 -6.077 1.125 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -170.124 180.000 -9.876 2.971 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -172.865 180.000 -7.135 1.551 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.265 180.000 6.735 1.382 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.711 180.000 -5.289 0.852 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.906 180.000 6.094 1.131 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.770 180.000 -5.230 0.833 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 171.690 180.000 8.310 2.103 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.604 180.000 -7.396 1.666 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.483 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48289 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($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 4971 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4971 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 175969 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3447.535 grad(E)=2.604 E(BOND)=57.269 E(ANGL)=182.218 | | E(DIHE)=446.968 E(IMPR)=76.320 E(VDW )=-501.248 E(ELEC)=-3732.660 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=18.907 | | 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 | ------------------------------------------------------------------------------- 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 4971 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_18.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= 4971 current= 0 HEAP: maximum use= 2493971 current use= 822672 X-PLOR: total CPU time= 924.5100 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:37 28-Dec-04