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: 12-Jan-04 08:19:02 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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/lytle/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_15.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5161.69 COOR>REMARK E-NOE_restraints: 20.1181 COOR>REMARK E-CDIH_restraints: 0.442717 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.887826E-02 COOR>REMARK RMS-CDIH_restraints: 0.244057 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 3 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:19:35 created by user: COOR>ATOM 1 HA GLU 1 1.580 0.683 -1.923 1.00 0.00 COOR>ATOM 2 CB GLU 1 3.510 0.478 -1.022 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.563000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.631000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.793000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.479000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.130000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.671000 X-PLOR>evaluate ($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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1592(MAXA= 36000) NBOND= 1602(MAXB= 36000) NTHETA= 2927(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1703(MAXA= 36000) NBOND= 1676(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 142(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2351(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1859(MAXA= 36000) NBOND= 1780(MAXB= 36000) NTHETA= 3016(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2507(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1943(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 222(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2591(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1970(MAXA= 36000) NBOND= 1854(MAXB= 36000) NTHETA= 3053(MAXT= 36000) NGRP= 231(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2618(MAXA= 36000) NBOND= 2286(MAXB= 36000) NTHETA= 3269(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2135(MAXA= 36000) NBOND= 1964(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2783(MAXA= 36000) NBOND= 2396(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2324(MAXA= 36000) NBOND= 2090(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2972(MAXA= 36000) NBOND= 2522(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3083(MAXA= 36000) NBOND= 2596(MAXB= 36000) NTHETA= 3424(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3083(MAXA= 36000) NBOND= 2596(MAXB= 36000) NTHETA= 3424(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2504(MAXA= 36000) NBOND= 2210(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3152(MAXA= 36000) NBOND= 2642(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2561(MAXA= 36000) NBOND= 2248(MAXB= 36000) NTHETA= 3250(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3209(MAXA= 36000) NBOND= 2680(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2561(MAXA= 36000) NBOND= 2248(MAXB= 36000) NTHETA= 3250(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3209(MAXA= 36000) NBOND= 2680(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2651(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3299(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2852(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3500(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3062(MAXA= 36000) NBOND= 2582(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3710(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3140(MAXA= 36000) NBOND= 2634(MAXB= 36000) NTHETA= 3443(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3788(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3371(MAXA= 36000) NBOND= 2788(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4019(MAXA= 36000) NBOND= 3220(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3428(MAXA= 36000) NBOND= 2826(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4076(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4250(MAXA= 36000) NBOND= 3374(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3794(MAXA= 36000) NBOND= 3070(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4442(MAXA= 36000) NBOND= 3502(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3854(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4502(MAXA= 36000) NBOND= 3542(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4025(MAXA= 36000) NBOND= 3224(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4673(MAXA= 36000) NBOND= 3656(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4121(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4769(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4133(MAXA= 36000) NBOND= 3296(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4142(MAXA= 36000) NBOND= 3302(MAXB= 36000) NTHETA= 3777(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4208(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4856(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4217(MAXA= 36000) NBOND= 3352(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4217(MAXA= 36000) NBOND= 3352(MAXB= 36000) NTHETA= 3802(MAXT= 36000) NGRP= 980(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4334(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4982(MAXA= 36000) NBOND= 3862(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5255(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4859(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5507(MAXA= 36000) NBOND= 4212(MAXB= 36000) NTHETA= 4232(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4865(MAXA= 36000) NBOND= 3784(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5513(MAXA= 36000) NBOND= 4216(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4898(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5546(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4898(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5546(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4898(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5546(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4898(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5546(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4940(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5588(MAXA= 36000) NBOND= 4266(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4940(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5588(MAXA= 36000) NBOND= 4266(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4940(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4940(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4940 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/lytle/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 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 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 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 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 3 atoms have been selected out of 4940 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 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 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4940 SELRPN: 1 atoms have been selected out of 4940 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4940 SELRPN: 2 atoms have been selected out of 4940 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/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4940 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4940 force-constant= 1 135 21 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3354 atoms have been selected out of 4940 SELRPN: 3354 atoms have been selected out of 4940 SELRPN: 3354 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1586 atoms have been selected out of 4940 SELRPN: 1586 atoms have been selected out of 4940 SELRPN: 1586 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4940 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10062 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12349 exclusions, 4145 interactions(1-4) and 8204 GB exclusions NBONDS: found 468468 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9255.861 grad(E)=14.405 E(BOND)=153.855 E(ANGL)=120.984 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=958.038 E(ELEC)=-11325.797 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9343.706 grad(E)=13.148 E(BOND)=158.825 E(ANGL)=128.281 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=949.196 E(ELEC)=-11417.068 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9462.447 grad(E)=12.698 E(BOND)=239.196 E(ANGL)=242.718 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=922.699 E(ELEC)=-11704.119 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9611.807 grad(E)=11.735 E(BOND)=352.897 E(ANGL)=172.507 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=902.455 E(ELEC)=-11876.726 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9675.193 grad(E)=12.001 E(BOND)=560.919 E(ANGL)=129.651 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=880.528 E(ELEC)=-12083.349 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9878.399 grad(E)=11.673 E(BOND)=596.798 E(ANGL)=131.400 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=882.248 E(ELEC)=-12325.904 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10017.526 grad(E)=13.106 E(BOND)=873.899 E(ANGL)=147.848 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=899.223 E(ELEC)=-12775.556 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-10189.586 grad(E)=18.679 E(BOND)=1346.389 E(ANGL)=330.963 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=930.907 E(ELEC)=-13634.905 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-10267.672 grad(E)=15.141 E(BOND)=1131.844 E(ANGL)=203.523 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=910.558 E(ELEC)=-13350.656 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-10608.751 grad(E)=12.558 E(BOND)=896.797 E(ANGL)=137.681 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=920.393 E(ELEC)=-13400.680 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-10732.355 grad(E)=13.180 E(BOND)=776.105 E(ANGL)=146.665 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=945.891 E(ELEC)=-13438.075 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10893.064 grad(E)=13.280 E(BOND)=531.813 E(ANGL)=241.311 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=967.170 E(ELEC)=-13470.417 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10909.987 grad(E)=12.090 E(BOND)=577.569 E(ANGL)=177.609 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=961.013 E(ELEC)=-13463.238 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11009.566 grad(E)=11.265 E(BOND)=364.230 E(ANGL)=156.900 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=982.677 E(ELEC)=-13350.432 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11011.969 grad(E)=11.366 E(BOND)=335.376 E(ANGL)=158.773 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=986.872 E(ELEC)=-13330.049 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11060.985 grad(E)=11.470 E(BOND)=299.090 E(ANGL)=141.115 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=974.877 E(ELEC)=-13313.126 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-11068.751 grad(E)=12.090 E(BOND)=283.368 E(ANGL)=145.435 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=968.582 E(ELEC)=-13303.194 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11173.380 grad(E)=11.820 E(BOND)=313.231 E(ANGL)=142.590 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=947.764 E(ELEC)=-13414.024 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-11338.527 grad(E)=13.941 E(BOND)=654.183 E(ANGL)=234.939 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=897.672 E(ELEC)=-13962.380 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0004 ----------------------- | Etotal =-11368.556 grad(E)=12.451 E(BOND)=527.949 E(ANGL)=180.974 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=902.809 E(ELEC)=-13817.347 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-11368.805 grad(E)=15.715 E(BOND)=853.487 E(ANGL)=265.602 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=909.981 E(ELEC)=-14234.934 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-11492.247 grad(E)=12.266 E(BOND)=638.081 E(ANGL)=163.236 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=897.578 E(ELEC)=-14028.200 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11576.978 grad(E)=11.749 E(BOND)=629.830 E(ANGL)=136.071 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=909.010 E(ELEC)=-14088.948 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-11582.078 grad(E)=11.477 E(BOND)=620.992 E(ANGL)=131.602 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=905.884 E(ELEC)=-14077.615 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468799 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-11639.027 grad(E)=11.262 E(BOND)=538.918 E(ANGL)=140.531 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=908.846 E(ELEC)=-14064.383 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-11652.973 grad(E)=11.610 E(BOND)=489.191 E(ANGL)=162.980 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=911.668 E(ELEC)=-14053.871 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11693.070 grad(E)=11.693 E(BOND)=332.269 E(ANGL)=154.917 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=900.346 E(ELEC)=-13917.661 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-11702.171 grad(E)=11.249 E(BOND)=367.674 E(ANGL)=148.275 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=903.443 E(ELEC)=-13958.623 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11739.456 grad(E)=11.192 E(BOND)=356.052 E(ANGL)=150.502 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=899.548 E(ELEC)=-13982.616 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-11767.107 grad(E)=11.961 E(BOND)=354.152 E(ANGL)=177.044 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=893.450 E(ELEC)=-14028.813 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-11871.665 grad(E)=12.020 E(BOND)=381.365 E(ANGL)=187.555 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=904.144 E(ELEC)=-14181.787 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11898.757 grad(E)=13.310 E(BOND)=455.470 E(ANGL)=237.201 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=926.237 E(ELEC)=-14354.724 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-11903.962 grad(E)=12.777 E(BOND)=429.197 E(ANGL)=217.857 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=919.095 E(ELEC)=-14307.170 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-12009.855 grad(E)=11.574 E(BOND)=437.702 E(ANGL)=157.355 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=942.711 E(ELEC)=-14384.683 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12010.435 grad(E)=11.461 E(BOND)=435.469 E(ANGL)=155.530 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=940.841 E(ELEC)=-14379.335 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-12051.591 grad(E)=11.179 E(BOND)=435.962 E(ANGL)=140.873 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=950.104 E(ELEC)=-14415.588 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-12059.117 grad(E)=11.422 E(BOND)=444.374 E(ANGL)=141.929 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=956.576 E(ELEC)=-14439.055 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12107.203 grad(E)=11.491 E(BOND)=514.600 E(ANGL)=153.444 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=977.344 E(ELEC)=-14589.649 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12107.203 grad(E)=11.491 E(BOND)=514.612 E(ANGL)=153.449 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=977.347 E(ELEC)=-14589.669 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12182.983 grad(E)=11.400 E(BOND)=498.829 E(ANGL)=165.337 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=982.256 E(ELEC)=-14666.465 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- 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 4940 X-PLOR> vector do (refx=x) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4940 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4940 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4940 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4940 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4940 SELRPN: 0 atoms have been selected out of 4940 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14820 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12349 exclusions, 4145 interactions(1-4) and 8204 GB exclusions NBONDS: found 469171 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 =-12182.983 grad(E)=11.400 E(BOND)=498.829 E(ANGL)=165.337 | | E(DIHE)=756.267 E(IMPR)=60.231 E(VDW )=982.256 E(ELEC)=-14666.465 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=20.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12194.237 grad(E)=11.109 E(BOND)=490.393 E(ANGL)=163.773 | | E(DIHE)=756.220 E(IMPR)=59.879 E(VDW )=980.729 E(ELEC)=-14665.732 | | E(HARM)=0.001 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=20.067 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12282.370 grad(E)=8.599 E(BOND)=425.707 E(ANGL)=151.149 | | E(DIHE)=755.793 E(IMPR)=56.832 E(VDW )=967.254 E(ELEC)=-14659.136 | | E(HARM)=0.053 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=19.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12405.847 grad(E)=5.642 E(BOND)=354.372 E(ANGL)=128.311 | | E(DIHE)=754.377 E(IMPR)=48.691 E(VDW )=926.835 E(ELEC)=-14637.852 | | E(HARM)=0.811 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12494.694 grad(E)=4.079 E(BOND)=321.882 E(ANGL)=125.419 | | E(DIHE)=753.598 E(IMPR)=40.118 E(VDW )=892.935 E(ELEC)=-14646.939 | | E(HARM)=1.341 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=16.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-12554.175 grad(E)=5.872 E(BOND)=331.308 E(ANGL)=130.540 | | E(DIHE)=752.326 E(IMPR)=32.025 E(VDW )=843.711 E(ELEC)=-14662.068 | | E(HARM)=3.231 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=13.710 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-12689.629 grad(E)=5.907 E(BOND)=326.899 E(ANGL)=153.758 | | E(DIHE)=749.185 E(IMPR)=36.012 E(VDW )=769.820 E(ELEC)=-14747.917 | | E(HARM)=9.800 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12690.555 grad(E)=5.395 E(BOND)=319.886 E(ANGL)=149.710 | | E(DIHE)=749.412 E(IMPR)=35.491 E(VDW )=774.474 E(ELEC)=-14741.412 | | E(HARM)=9.115 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12786.985 grad(E)=5.284 E(BOND)=322.029 E(ANGL)=159.603 | | E(DIHE)=746.120 E(IMPR)=40.120 E(VDW )=720.073 E(ELEC)=-14804.391 | | E(HARM)=18.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=6.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12787.069 grad(E)=5.169 E(BOND)=319.884 E(ANGL)=158.947 | | E(DIHE)=746.211 E(IMPR)=39.938 E(VDW )=721.406 E(ELEC)=-14802.603 | | E(HARM)=17.687 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12864.877 grad(E)=5.076 E(BOND)=307.643 E(ANGL)=163.290 | | E(DIHE)=742.597 E(IMPR)=45.487 E(VDW )=685.025 E(ELEC)=-14845.656 | | E(HARM)=27.731 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12867.886 grad(E)=4.155 E(BOND)=297.358 E(ANGL)=160.494 | | E(DIHE)=743.171 E(IMPR)=44.436 E(VDW )=690.287 E(ELEC)=-14838.781 | | E(HARM)=25.887 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=5.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12939.852 grad(E)=2.766 E(BOND)=300.495 E(ANGL)=181.753 | | E(DIHE)=741.200 E(IMPR)=50.554 E(VDW )=670.888 E(ELEC)=-14929.377 | | E(HARM)=36.999 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12950.708 grad(E)=3.723 E(BOND)=320.120 E(ANGL)=200.924 | | E(DIHE)=740.155 E(IMPR)=54.772 E(VDW )=662.248 E(ELEC)=-14980.632 | | E(HARM)=44.513 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-13001.544 grad(E)=4.688 E(BOND)=343.598 E(ANGL)=206.967 | | E(DIHE)=737.630 E(IMPR)=65.697 E(VDW )=648.210 E(ELEC)=-15072.380 | | E(HARM)=63.079 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-13004.261 grad(E)=3.772 E(BOND)=330.238 E(ANGL)=204.058 | | E(DIHE)=738.078 E(IMPR)=63.545 E(VDW )=650.315 E(ELEC)=-15055.633 | | E(HARM)=59.328 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=4.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13067.247 grad(E)=3.000 E(BOND)=328.668 E(ANGL)=183.336 | | E(DIHE)=736.826 E(IMPR)=64.711 E(VDW )=646.710 E(ELEC)=-15102.229 | | E(HARM)=69.511 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13069.456 grad(E)=3.549 E(BOND)=336.559 E(ANGL)=181.230 | | E(DIHE)=736.558 E(IMPR)=65.152 E(VDW )=646.212 E(ELEC)=-15112.627 | | E(HARM)=72.110 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13133.498 grad(E)=3.468 E(BOND)=339.700 E(ANGL)=179.480 | | E(DIHE)=735.939 E(IMPR)=66.435 E(VDW )=646.265 E(ELEC)=-15192.148 | | E(HARM)=84.108 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=4.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-13134.054 grad(E)=3.812 E(BOND)=343.669 E(ANGL)=181.155 | | E(DIHE)=735.885 E(IMPR)=66.663 E(VDW )=646.424 E(ELEC)=-15200.273 | | E(HARM)=85.503 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13187.252 grad(E)=3.633 E(BOND)=318.957 E(ANGL)=168.995 | | E(DIHE)=734.908 E(IMPR)=66.653 E(VDW )=646.948 E(ELEC)=-15232.179 | | E(HARM)=99.493 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13188.938 grad(E)=3.031 E(BOND)=316.418 E(ANGL)=168.314 | | E(DIHE)=735.040 E(IMPR)=66.451 E(VDW )=646.615 E(ELEC)=-15227.445 | | E(HARM)=97.148 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13226.893 grad(E)=2.920 E(BOND)=302.780 E(ANGL)=163.450 | | E(DIHE)=734.138 E(IMPR)=64.789 E(VDW )=650.100 E(ELEC)=-15255.189 | | E(HARM)=104.210 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13227.233 grad(E)=3.209 E(BOND)=304.130 E(ANGL)=163.545 | | E(DIHE)=734.047 E(IMPR)=64.668 E(VDW )=650.545 E(ELEC)=-15258.081 | | E(HARM)=105.025 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=6.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13275.565 grad(E)=2.802 E(BOND)=303.857 E(ANGL)=167.889 | | E(DIHE)=732.552 E(IMPR)=65.995 E(VDW )=654.889 E(ELEC)=-15327.127 | | E(HARM)=117.310 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-13279.136 grad(E)=3.639 E(BOND)=313.148 E(ANGL)=172.616 | | E(DIHE)=732.031 E(IMPR)=66.617 E(VDW )=656.754 E(ELEC)=-15351.751 | | E(HARM)=122.142 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13338.461 grad(E)=3.054 E(BOND)=309.470 E(ANGL)=168.552 | | E(DIHE)=730.274 E(IMPR)=66.160 E(VDW )=660.120 E(ELEC)=-15424.955 | | E(HARM)=142.239 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=7.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13339.650 grad(E)=3.492 E(BOND)=314.240 E(ANGL)=170.093 | | E(DIHE)=730.009 E(IMPR)=66.212 E(VDW )=660.928 E(ELEC)=-15436.903 | | E(HARM)=145.874 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=7.799 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13388.251 grad(E)=3.695 E(BOND)=329.871 E(ANGL)=182.784 | | E(DIHE)=728.009 E(IMPR)=64.346 E(VDW )=664.674 E(ELEC)=-15535.825 | | E(HARM)=167.463 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=7.979 | | 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= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13388.844 grad(E)=3.327 E(BOND)=324.557 E(ANGL)=180.395 | | E(DIHE)=728.196 E(IMPR)=64.469 E(VDW )=664.153 E(ELEC)=-15526.011 | | E(HARM)=165.135 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=7.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-13431.937 grad(E)=3.294 E(BOND)=343.985 E(ANGL)=194.573 | | E(DIHE)=726.781 E(IMPR)=64.245 E(VDW )=669.979 E(ELEC)=-15624.544 | | E(HARM)=183.363 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=7.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13432.071 grad(E)=3.116 E(BOND)=341.102 E(ANGL)=193.451 | | E(DIHE)=726.854 E(IMPR)=64.237 E(VDW )=669.623 E(ELEC)=-15619.341 | | E(HARM)=182.332 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=7.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13473.037 grad(E)=2.806 E(BOND)=341.377 E(ANGL)=184.203 | | E(DIHE)=726.416 E(IMPR)=62.238 E(VDW )=675.316 E(ELEC)=-15666.682 | | E(HARM)=194.702 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13473.617 grad(E)=3.141 E(BOND)=344.991 E(ANGL)=183.875 | | E(DIHE)=726.361 E(IMPR)=62.024 E(VDW )=676.187 E(ELEC)=-15673.022 | | E(HARM)=196.508 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=7.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13518.708 grad(E)=3.007 E(BOND)=343.226 E(ANGL)=184.300 | | E(DIHE)=724.614 E(IMPR)=61.357 E(VDW )=680.827 E(ELEC)=-15734.528 | | E(HARM)=212.266 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13518.988 grad(E)=3.257 E(BOND)=345.646 E(ANGL)=185.075 | | E(DIHE)=724.466 E(IMPR)=61.336 E(VDW )=681.307 E(ELEC)=-15739.792 | | E(HARM)=213.734 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=7.853 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13565.078 grad(E)=2.916 E(BOND)=335.239 E(ANGL)=198.621 | | E(DIHE)=722.392 E(IMPR)=61.450 E(VDW )=688.397 E(ELEC)=-15815.403 | | E(HARM)=235.371 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13565.096 grad(E)=2.973 E(BOND)=335.659 E(ANGL)=199.098 | | E(DIHE)=722.352 E(IMPR)=61.465 E(VDW )=688.563 E(ELEC)=-15816.927 | | E(HARM)=235.839 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13598.506 grad(E)=3.058 E(BOND)=319.597 E(ANGL)=199.885 | | E(DIHE)=720.752 E(IMPR)=62.192 E(VDW )=692.578 E(ELEC)=-15857.457 | | E(HARM)=255.375 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=7.888 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13599.025 grad(E)=2.697 E(BOND)=318.334 E(ANGL)=198.895 | | E(DIHE)=720.924 E(IMPR)=62.072 E(VDW )=692.055 E(ELEC)=-15852.988 | | E(HARM)=253.105 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=7.879 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14820 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13852.131 grad(E)=2.805 E(BOND)=318.334 E(ANGL)=198.895 | | E(DIHE)=720.924 E(IMPR)=62.072 E(VDW )=692.055 E(ELEC)=-15852.988 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=7.879 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13860.711 grad(E)=2.089 E(BOND)=315.284 E(ANGL)=198.283 | | E(DIHE)=720.737 E(IMPR)=62.354 E(VDW )=691.590 E(ELEC)=-15857.490 | | E(HARM)=0.006 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=7.844 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13869.747 grad(E)=2.020 E(BOND)=318.168 E(ANGL)=198.615 | | E(DIHE)=720.265 E(IMPR)=63.081 E(VDW )=690.466 E(ELEC)=-15868.853 | | E(HARM)=0.078 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=7.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13884.595 grad(E)=1.545 E(BOND)=317.769 E(ANGL)=193.327 | | E(DIHE)=720.023 E(IMPR)=63.508 E(VDW )=689.609 E(ELEC)=-15877.377 | | E(HARM)=0.183 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=7.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13894.062 grad(E)=2.366 E(BOND)=328.608 E(ANGL)=187.521 | | E(DIHE)=719.641 E(IMPR)=64.313 E(VDW )=688.389 E(ELEC)=-15891.509 | | E(HARM)=0.565 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=7.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13917.968 grad(E)=2.565 E(BOND)=330.726 E(ANGL)=178.799 | | E(DIHE)=718.913 E(IMPR)=66.580 E(VDW )=689.870 E(ELEC)=-15913.498 | | E(HARM)=1.798 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13917.975 grad(E)=2.524 E(BOND)=330.434 E(ANGL)=178.835 | | E(DIHE)=718.925 E(IMPR)=66.538 E(VDW )=689.839 E(ELEC)=-15913.146 | | E(HARM)=1.771 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13945.233 grad(E)=2.048 E(BOND)=331.937 E(ANGL)=185.921 | | E(DIHE)=717.412 E(IMPR)=68.838 E(VDW )=691.739 E(ELEC)=-15954.440 | | E(HARM)=3.908 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13945.733 grad(E)=2.328 E(BOND)=334.511 E(ANGL)=188.036 | | E(DIHE)=717.184 E(IMPR)=69.250 E(VDW )=692.132 E(ELEC)=-15960.834 | | E(HARM)=4.338 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=7.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13969.177 grad(E)=2.168 E(BOND)=331.102 E(ANGL)=194.182 | | E(DIHE)=715.660 E(IMPR)=72.474 E(VDW )=695.130 E(ELEC)=-15994.756 | | E(HARM)=7.591 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=7.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13969.177 grad(E)=2.165 E(BOND)=331.079 E(ANGL)=194.165 | | E(DIHE)=715.663 E(IMPR)=72.468 E(VDW )=695.124 E(ELEC)=-15994.701 | | E(HARM)=7.585 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13989.892 grad(E)=2.327 E(BOND)=325.652 E(ANGL)=195.967 | | E(DIHE)=714.951 E(IMPR)=74.756 E(VDW )=700.743 E(ELEC)=-16022.004 | | E(HARM)=11.328 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=7.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13989.903 grad(E)=2.382 E(BOND)=325.887 E(ANGL)=196.091 | | E(DIHE)=714.934 E(IMPR)=74.815 E(VDW )=700.887 E(ELEC)=-16022.655 | | E(HARM)=11.431 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14015.301 grad(E)=1.902 E(BOND)=324.895 E(ANGL)=203.939 | | E(DIHE)=713.525 E(IMPR)=76.838 E(VDW )=707.102 E(ELEC)=-16066.078 | | E(HARM)=16.456 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-14016.777 grad(E)=2.380 E(BOND)=328.901 E(ANGL)=207.778 | | E(DIHE)=713.097 E(IMPR)=77.511 E(VDW )=709.181 E(ELEC)=-16079.462 | | E(HARM)=18.266 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14044.402 grad(E)=2.460 E(BOND)=329.820 E(ANGL)=216.458 | | E(DIHE)=711.139 E(IMPR)=79.215 E(VDW )=718.572 E(ELEC)=-16134.687 | | E(HARM)=27.240 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14044.418 grad(E)=2.521 E(BOND)=330.314 E(ANGL)=216.818 | | E(DIHE)=711.091 E(IMPR)=79.262 E(VDW )=718.821 E(ELEC)=-16136.062 | | E(HARM)=27.494 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=6.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14071.379 grad(E)=2.773 E(BOND)=337.431 E(ANGL)=224.534 | | E(DIHE)=709.684 E(IMPR)=80.311 E(VDW )=730.571 E(ELEC)=-16200.906 | | E(HARM)=38.971 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=6.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14071.397 grad(E)=2.702 E(BOND)=336.710 E(ANGL)=224.231 | | E(DIHE)=709.719 E(IMPR)=80.281 E(VDW )=730.261 E(ELEC)=-16199.263 | | E(HARM)=38.649 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14107.403 grad(E)=2.351 E(BOND)=343.044 E(ANGL)=229.309 | | E(DIHE)=707.862 E(IMPR)=81.226 E(VDW )=742.419 E(ELEC)=-16271.077 | | E(HARM)=51.979 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-14111.837 grad(E)=3.231 E(BOND)=355.902 E(ANGL)=234.282 | | E(DIHE)=706.953 E(IMPR)=81.815 E(VDW )=748.854 E(ELEC)=-16307.132 | | E(HARM)=59.599 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=6.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14153.213 grad(E)=3.000 E(BOND)=366.296 E(ANGL)=241.070 | | E(DIHE)=703.848 E(IMPR)=81.641 E(VDW )=765.784 E(ELEC)=-16406.109 | | E(HARM)=86.034 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=6.759 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14153.229 grad(E)=3.057 E(BOND)=367.111 E(ANGL)=241.344 | | E(DIHE)=703.786 E(IMPR)=81.644 E(VDW )=766.151 E(ELEC)=-16408.143 | | E(HARM)=86.636 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-14195.166 grad(E)=2.592 E(BOND)=363.889 E(ANGL)=239.617 | | E(DIHE)=701.644 E(IMPR)=81.968 E(VDW )=781.783 E(ELEC)=-16486.707 | | E(HARM)=114.272 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14196.182 grad(E)=2.978 E(BOND)=368.189 E(ANGL)=240.335 | | E(DIHE)=701.265 E(IMPR)=82.082 E(VDW )=784.820 E(ELEC)=-16501.190 | | E(HARM)=119.843 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=7.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14228.323 grad(E)=3.385 E(BOND)=369.940 E(ANGL)=244.762 | | E(DIHE)=698.808 E(IMPR)=81.336 E(VDW )=801.369 E(ELEC)=-16589.590 | | E(HARM)=154.943 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14229.582 grad(E)=2.838 E(BOND)=364.909 E(ANGL)=242.996 | | E(DIHE)=699.199 E(IMPR)=81.408 E(VDW )=798.544 E(ELEC)=-16575.146 | | E(HARM)=148.856 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=7.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14259.982 grad(E)=2.528 E(BOND)=353.587 E(ANGL)=239.533 | | E(DIHE)=696.815 E(IMPR)=81.118 E(VDW )=808.997 E(ELEC)=-16626.558 | | E(HARM)=176.034 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=8.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14260.032 grad(E)=2.616 E(BOND)=354.000 E(ANGL)=239.618 | | E(DIHE)=696.715 E(IMPR)=81.116 E(VDW )=809.464 E(ELEC)=-16628.742 | | E(HARM)=177.249 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=8.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14284.223 grad(E)=2.426 E(BOND)=347.355 E(ANGL)=235.688 | | E(DIHE)=695.407 E(IMPR)=80.476 E(VDW )=818.961 E(ELEC)=-16674.819 | | E(HARM)=201.264 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14284.240 grad(E)=2.372 E(BOND)=347.053 E(ANGL)=235.672 | | E(DIHE)=695.440 E(IMPR)=80.486 E(VDW )=818.702 E(ELEC)=-16673.613 | | E(HARM)=200.610 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14304.677 grad(E)=2.245 E(BOND)=347.792 E(ANGL)=236.425 | | E(DIHE)=693.980 E(IMPR)=80.395 E(VDW )=825.285 E(ELEC)=-16720.270 | | E(HARM)=219.593 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=9.870 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14304.819 grad(E)=2.400 E(BOND)=349.110 E(ANGL)=236.790 | | E(DIHE)=693.850 E(IMPR)=80.407 E(VDW )=825.910 E(ELEC)=-16724.494 | | E(HARM)=221.377 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=9.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14325.720 grad(E)=2.224 E(BOND)=350.373 E(ANGL)=231.537 | | E(DIHE)=691.915 E(IMPR)=81.257 E(VDW )=832.359 E(ELEC)=-16769.245 | | E(HARM)=242.665 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=10.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14325.724 grad(E)=2.250 E(BOND)=350.604 E(ANGL)=231.520 | | E(DIHE)=691.887 E(IMPR)=81.273 E(VDW )=832.459 E(ELEC)=-16769.900 | | E(HARM)=242.989 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=10.841 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14341.556 grad(E)=2.349 E(BOND)=357.834 E(ANGL)=232.001 | | E(DIHE)=690.292 E(IMPR)=82.238 E(VDW )=838.176 E(ELEC)=-16816.861 | | E(HARM)=261.597 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=11.302 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14341.734 grad(E)=2.160 E(BOND)=355.888 E(ANGL)=231.661 | | E(DIHE)=690.442 E(IMPR)=82.131 E(VDW )=837.599 E(ELEC)=-16812.382 | | E(HARM)=259.765 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=11.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14359.376 grad(E)=1.984 E(BOND)=355.036 E(ANGL)=229.771 | | E(DIHE)=689.206 E(IMPR)=82.281 E(VDW )=840.207 E(ELEC)=-16839.918 | | E(HARM)=271.063 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=11.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14359.562 grad(E)=2.196 E(BOND)=356.333 E(ANGL)=229.877 | | E(DIHE)=689.067 E(IMPR)=82.307 E(VDW )=840.530 E(ELEC)=-16843.053 | | E(HARM)=272.392 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=11.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14379.048 grad(E)=1.856 E(BOND)=358.501 E(ANGL)=233.954 | | E(DIHE)=686.781 E(IMPR)=83.417 E(VDW )=841.874 E(ELEC)=-16882.387 | | E(HARM)=286.805 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=10.808 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4940 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4940 atoms have been selected out of 4940 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.65197 -10.87806 2.71174 velocity [A/ps] : 0.00684 -0.01190 -0.00576 ang. mom. [amu A/ps] : 36095.40608 9804.37074 101907.90730 kin. ener. [Kcal/mol] : 0.06545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.65197 -10.87806 2.71174 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)=-13199.301 E(kin)=1466.552 temperature=99.595 | | Etotal =-14665.852 grad(E)=1.916 E(BOND)=358.501 E(ANGL)=233.954 | | E(DIHE)=686.781 E(IMPR)=83.417 E(VDW )=841.874 E(ELEC)=-16882.387 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11851.650 E(kin)=1312.974 temperature=89.166 | | Etotal =-13164.624 grad(E)=16.076 E(BOND)=790.439 E(ANGL)=557.051 | | E(DIHE)=678.324 E(IMPR)=102.452 E(VDW )=787.485 E(ELEC)=-16594.542 | | E(HARM)=498.620 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=12.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12358.140 E(kin)=1255.397 temperature=85.256 | | Etotal =-13613.537 grad(E)=13.328 E(BOND)=632.864 E(ANGL)=457.550 | | E(DIHE)=684.131 E(IMPR)=92.210 E(VDW )=874.408 E(ELEC)=-16736.522 | | E(HARM)=367.240 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=11.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=430.013 E(kin)=151.841 temperature=10.312 | | Etotal =353.010 grad(E)=2.353 E(BOND)=83.442 E(ANGL)=71.635 | | E(DIHE)=2.533 E(IMPR)=6.438 E(VDW )=47.886 E(ELEC)=110.603 | | E(HARM)=167.713 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=0.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12060.755 E(kin)=1505.714 temperature=102.255 | | Etotal =-13566.468 grad(E)=15.163 E(BOND)=620.327 E(ANGL)=542.359 | | E(DIHE)=670.919 E(IMPR)=108.084 E(VDW )=913.678 E(ELEC)=-16898.782 | | E(HARM)=460.770 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=12.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11928.959 E(kin)=1513.708 temperature=102.798 | | Etotal =-13442.666 grad(E)=14.506 E(BOND)=667.923 E(ANGL)=511.500 | | E(DIHE)=673.827 E(IMPR)=105.267 E(VDW )=845.765 E(ELEC)=-16771.831 | | E(HARM)=508.717 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=12.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.269 E(kin)=100.670 temperature=6.837 | | Etotal =121.628 grad(E)=1.444 E(BOND)=69.548 E(ANGL)=51.240 | | E(DIHE)=2.380 E(IMPR)=4.842 E(VDW )=34.683 E(ELEC)=92.788 | | E(HARM)=30.015 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=1.415 | | 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)=-12143.549 E(kin)=1384.552 temperature=94.027 | | Etotal =-13528.101 grad(E)=13.917 E(BOND)=650.394 E(ANGL)=484.525 | | E(DIHE)=678.979 E(IMPR)=98.739 E(VDW )=860.087 E(ELEC)=-16754.177 | | E(HARM)=437.978 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=12.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=375.101 E(kin)=182.418 temperature=12.388 | | Etotal =277.495 grad(E)=2.039 E(BOND)=78.785 E(ANGL)=67.869 | | E(DIHE)=5.708 E(IMPR)=8.664 E(VDW )=44.194 E(ELEC)=103.600 | | E(HARM)=139.708 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12057.989 E(kin)=1542.662 temperature=104.764 | | Etotal =-13600.651 grad(E)=13.379 E(BOND)=639.691 E(ANGL)=454.393 | | E(DIHE)=677.831 E(IMPR)=104.005 E(VDW )=844.154 E(ELEC)=-16814.676 | | E(HARM)=473.962 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=17.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12065.330 E(kin)=1473.433 temperature=100.063 | | Etotal =-13538.764 grad(E)=14.090 E(BOND)=656.686 E(ANGL)=501.621 | | E(DIHE)=675.447 E(IMPR)=106.424 E(VDW )=890.961 E(ELEC)=-16854.057 | | E(HARM)=466.906 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=13.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.686 E(kin)=85.416 temperature=5.801 | | Etotal =82.338 grad(E)=1.290 E(BOND)=62.175 E(ANGL)=36.486 | | E(DIHE)=1.737 E(IMPR)=5.072 E(VDW )=21.573 E(ELEC)=30.916 | | E(HARM)=7.088 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12117.476 E(kin)=1414.179 temperature=96.039 | | Etotal =-13531.655 grad(E)=13.975 E(BOND)=652.491 E(ANGL)=490.224 | | E(DIHE)=677.802 E(IMPR)=101.300 E(VDW )=870.378 E(ELEC)=-16787.470 | | E(HARM)=447.621 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=12.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.597 E(kin)=162.393 temperature=11.028 | | Etotal =231.562 grad(E)=1.826 E(BOND)=73.725 E(ANGL)=59.829 | | E(DIHE)=5.050 E(IMPR)=8.470 E(VDW )=40.854 E(ELEC)=98.442 | | E(HARM)=114.956 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12137.564 E(kin)=1413.636 temperature=96.002 | | Etotal =-13551.200 grad(E)=14.308 E(BOND)=663.921 E(ANGL)=479.935 | | E(DIHE)=686.701 E(IMPR)=96.580 E(VDW )=863.051 E(ELEC)=-16812.995 | | E(HARM)=454.193 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=15.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12118.315 E(kin)=1483.987 temperature=100.780 | | Etotal =-13602.302 grad(E)=13.994 E(BOND)=637.341 E(ANGL)=473.811 | | E(DIHE)=683.769 E(IMPR)=96.723 E(VDW )=839.631 E(ELEC)=-16805.109 | | E(HARM)=455.241 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=13.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.695 E(kin)=60.087 temperature=4.081 | | Etotal =55.565 grad(E)=0.720 E(BOND)=46.412 E(ANGL)=23.080 | | E(DIHE)=2.198 E(IMPR)=3.736 E(VDW )=15.101 E(ELEC)=21.775 | | E(HARM)=6.254 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12117.686 E(kin)=1431.631 temperature=97.224 | | Etotal =-13549.317 grad(E)=13.980 E(BOND)=648.704 E(ANGL)=486.120 | | E(DIHE)=679.293 E(IMPR)=100.156 E(VDW )=862.691 E(ELEC)=-16791.880 | | E(HARM)=449.526 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=12.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.473 E(kin)=146.953 temperature=9.980 | | Etotal =204.752 grad(E)=1.622 E(BOND)=68.250 E(ANGL)=53.557 | | E(DIHE)=5.197 E(IMPR)=7.825 E(VDW )=38.549 E(ELEC)=86.284 | | E(HARM)=99.658 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.652 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.65071 -10.87664 2.71158 velocity [A/ps] : 0.02551 0.00645 -0.01300 ang. mom. [amu A/ps] : -44819.19440 258725.45063 154169.32149 kin. ener. [Kcal/mol] : 0.25433 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: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.65071 -10.87664 2.71158 velocity [A/ps] : 0.02339 0.02772 0.01380 ang. mom. [amu A/ps] : 67476.79469 20026.28796 102796.74255 kin. ener. [Kcal/mol] : 0.44454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.65071 -10.87664 2.71158 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)=-11078.724 E(kin)=2926.668 temperature=198.754 | | Etotal =-14005.392 grad(E)=14.070 E(BOND)=663.921 E(ANGL)=479.935 | | E(DIHE)=686.701 E(IMPR)=96.580 E(VDW )=863.051 E(ELEC)=-16812.995 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=15.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9130.485 E(kin)=2764.781 temperature=187.760 | | Etotal =-11895.266 grad(E)=23.205 E(BOND)=1288.169 E(ANGL)=887.249 | | E(DIHE)=677.924 E(IMPR)=113.080 E(VDW )=793.686 E(ELEC)=-16594.455 | | E(HARM)=912.242 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=21.362 | | 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)=-9891.053 E(kin)=2626.801 temperature=178.390 | | Etotal =-12517.854 grad(E)=20.963 E(BOND)=1058.585 E(ANGL)=769.702 | | E(DIHE)=685.144 E(IMPR)=105.815 E(VDW )=865.752 E(ELEC)=-16730.902 | | E(HARM)=705.753 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=17.463 | | 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)=626.417 E(kin)=181.475 temperature=12.324 | | Etotal =519.916 grad(E)=1.820 E(BOND)=106.425 E(ANGL)=89.799 | | E(DIHE)=3.067 E(IMPR)=4.749 E(VDW )=47.298 E(ELEC)=103.620 | | E(HARM)=314.685 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=1.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9205.847 E(kin)=2978.648 temperature=202.284 | | Etotal =-12184.494 grad(E)=22.933 E(BOND)=1103.802 E(ANGL)=894.039 | | E(DIHE)=665.914 E(IMPR)=111.828 E(VDW )=943.652 E(ELEC)=-16742.554 | | E(HARM)=815.338 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9135.645 E(kin)=2964.114 temperature=201.297 | | Etotal =-12099.759 grad(E)=22.448 E(BOND)=1156.186 E(ANGL)=852.334 | | E(DIHE)=673.528 E(IMPR)=113.418 E(VDW )=884.274 E(ELEC)=-16670.310 | | E(HARM)=867.272 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=18.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.565 E(kin)=101.594 temperature=6.899 | | Etotal =105.143 grad(E)=0.998 E(BOND)=71.178 E(ANGL)=55.170 | | E(DIHE)=3.645 E(IMPR)=1.881 E(VDW )=46.290 E(ELEC)=64.935 | | E(HARM)=24.378 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=2.804 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9513.349 E(kin)=2795.458 temperature=189.843 | | Etotal =-12308.806 grad(E)=21.705 E(BOND)=1107.386 E(ANGL)=811.018 | | E(DIHE)=679.336 E(IMPR)=109.616 E(VDW )=875.013 E(ELEC)=-16700.606 | | E(HARM)=786.513 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=18.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=582.491 E(kin)=223.768 temperature=15.196 | | Etotal =429.400 grad(E)=1.645 E(BOND)=102.848 E(ANGL)=85.210 | | E(DIHE)=6.714 E(IMPR)=5.244 E(VDW )=47.705 E(ELEC)=91.622 | | E(HARM)=237.345 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=2.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9196.780 E(kin)=2954.792 temperature=200.664 | | Etotal =-12151.573 grad(E)=22.072 E(BOND)=1123.188 E(ANGL)=812.558 | | E(DIHE)=675.395 E(IMPR)=108.060 E(VDW )=840.568 E(ELEC)=-16563.984 | | E(HARM)=832.650 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=14.875 | | 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)=-9218.468 E(kin)=2942.237 temperature=199.811 | | Etotal =-12160.705 grad(E)=22.286 E(BOND)=1139.311 E(ANGL)=827.248 | | E(DIHE)=670.929 E(IMPR)=109.514 E(VDW )=875.681 E(ELEC)=-16618.056 | | E(HARM)=811.871 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=17.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.194 E(kin)=84.231 temperature=5.720 | | Etotal =82.268 grad(E)=0.831 E(BOND)=69.651 E(ANGL)=40.390 | | E(DIHE)=3.611 E(IMPR)=1.432 E(VDW )=47.375 E(ELEC)=52.128 | | E(HARM)=16.047 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=1.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9415.055 E(kin)=2844.384 temperature=193.166 | | Etotal =-12259.439 grad(E)=21.899 E(BOND)=1118.027 E(ANGL)=816.428 | | E(DIHE)=676.534 E(IMPR)=109.582 E(VDW )=875.236 E(ELEC)=-16673.089 | | E(HARM)=794.966 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=17.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=495.578 E(kin)=201.331 temperature=13.673 | | Etotal =360.629 grad(E)=1.452 E(BOND)=94.316 E(ANGL)=73.776 | | E(DIHE)=7.079 E(IMPR)=4.361 E(VDW )=47.596 E(ELEC)=89.535 | | E(HARM)=194.380 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9280.345 E(kin)=2982.048 temperature=202.515 | | Etotal =-12262.392 grad(E)=21.409 E(BOND)=1087.467 E(ANGL)=787.196 | | E(DIHE)=696.089 E(IMPR)=95.343 E(VDW )=900.857 E(ELEC)=-16632.786 | | E(HARM)=779.255 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=19.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9252.767 E(kin)=2959.685 temperature=200.996 | | Etotal =-12212.452 grad(E)=22.210 E(BOND)=1130.844 E(ANGL)=816.931 | | E(DIHE)=687.958 E(IMPR)=103.306 E(VDW )=887.043 E(ELEC)=-16637.694 | | E(HARM)=777.635 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=16.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.592 E(kin)=64.381 temperature=4.372 | | Etotal =67.518 grad(E)=0.629 E(BOND)=55.210 E(ANGL)=29.064 | | E(DIHE)=5.138 E(IMPR)=3.228 E(VDW )=30.670 E(ELEC)=53.290 | | E(HARM)=22.416 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=1.604 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9374.483 E(kin)=2873.209 temperature=195.123 | | Etotal =-12247.693 grad(E)=21.977 E(BOND)=1121.232 E(ANGL)=816.554 | | E(DIHE)=679.390 E(IMPR)=108.013 E(VDW )=878.187 E(ELEC)=-16664.240 | | E(HARM)=790.633 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=17.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=435.283 E(kin)=184.199 temperature=12.509 | | Etotal =314.791 grad(E)=1.303 E(BOND)=86.397 E(ANGL)=65.524 | | E(DIHE)=8.286 E(IMPR)=4.925 E(VDW )=44.275 E(ELEC)=83.410 | | E(HARM)=168.878 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.184 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64841 -10.87127 2.71352 velocity [A/ps] : -0.03122 0.01940 -0.02578 ang. mom. [amu A/ps] : 146233.03801-113114.81725-112446.45587 kin. ener. [Kcal/mol] : 0.59502 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: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64841 -10.87127 2.71352 velocity [A/ps] : -0.04741 0.02656 -0.02635 ang. mom. [amu A/ps] : -17558.05562 115927.98812 67807.84420 kin. ener. [Kcal/mol] : 1.07657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64841 -10.87127 2.71352 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)=-8484.106 E(kin)=4557.540 temperature=309.509 | | Etotal =-13041.647 grad(E)=21.033 E(BOND)=1087.467 E(ANGL)=787.196 | | E(DIHE)=696.089 E(IMPR)=95.343 E(VDW )=900.857 E(ELEC)=-16632.786 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=19.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6133.952 E(kin)=4305.470 temperature=292.390 | | Etotal =-10439.422 grad(E)=29.073 E(BOND)=1706.923 E(ANGL)=1196.293 | | E(DIHE)=676.006 E(IMPR)=115.606 E(VDW )=803.587 E(ELEC)=-16197.184 | | E(HARM)=1234.710 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=18.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7109.029 E(kin)=4032.576 temperature=273.858 | | Etotal =-11141.605 grad(E)=27.157 E(BOND)=1532.684 E(ANGL)=1103.090 | | E(DIHE)=686.247 E(IMPR)=109.881 E(VDW )=906.597 E(ELEC)=-16462.637 | | E(HARM)=954.869 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=22.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=784.935 E(kin)=220.126 temperature=14.949 | | Etotal =685.905 grad(E)=1.838 E(BOND)=126.435 E(ANGL)=106.407 | | E(DIHE)=5.520 E(IMPR)=5.935 E(VDW )=66.988 E(ELEC)=161.508 | | E(HARM)=411.954 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6214.834 E(kin)=4420.142 temperature=300.178 | | Etotal =-10634.976 grad(E)=29.621 E(BOND)=1705.159 E(ANGL)=1245.615 | | E(DIHE)=666.622 E(IMPR)=115.602 E(VDW )=958.271 E(ELEC)=-16495.958 | | E(HARM)=1135.774 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=24.512 | | 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)=-6149.031 E(kin)=4435.808 temperature=301.242 | | Etotal =-10584.839 grad(E)=28.705 E(BOND)=1668.277 E(ANGL)=1191.397 | | E(DIHE)=674.397 E(IMPR)=119.758 E(VDW )=875.310 E(ELEC)=-16318.836 | | E(HARM)=1177.653 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=19.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.082 E(kin)=95.492 temperature=6.485 | | Etotal =100.604 grad(E)=0.955 E(BOND)=65.902 E(ANGL)=67.858 | | E(DIHE)=2.846 E(IMPR)=4.418 E(VDW )=49.034 E(ELEC)=85.971 | | E(HARM)=20.489 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=1.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6629.030 E(kin)=4234.192 temperature=287.550 | | Etotal =-10863.222 grad(E)=27.931 E(BOND)=1600.480 E(ANGL)=1147.243 | | E(DIHE)=680.322 E(IMPR)=114.819 E(VDW )=890.954 E(ELEC)=-16390.736 | | E(HARM)=1066.261 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=20.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=733.996 E(kin)=263.507 temperature=17.895 | | Etotal =563.729 grad(E)=1.657 E(BOND)=121.494 E(ANGL)=99.565 | | E(DIHE)=7.375 E(IMPR)=7.194 E(VDW )=60.750 E(ELEC)=148.012 | | E(HARM)=312.204 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=2.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6190.470 E(kin)=4411.244 temperature=299.573 | | Etotal =-10601.714 grad(E)=28.428 E(BOND)=1675.300 E(ANGL)=1204.002 | | E(DIHE)=679.606 E(IMPR)=108.647 E(VDW )=888.585 E(ELEC)=-16358.853 | | E(HARM)=1182.884 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=11.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6238.993 E(kin)=4411.261 temperature=299.575 | | Etotal =-10650.254 grad(E)=28.472 E(BOND)=1649.179 E(ANGL)=1192.407 | | E(DIHE)=670.246 E(IMPR)=110.027 E(VDW )=917.675 E(ELEC)=-16352.477 | | E(HARM)=1134.868 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=21.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.328 E(kin)=84.908 temperature=5.766 | | Etotal =88.318 grad(E)=0.854 E(BOND)=63.474 E(ANGL)=55.295 | | E(DIHE)=6.304 E(IMPR)=1.991 E(VDW )=24.498 E(ELEC)=50.308 | | E(HARM)=30.335 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6499.018 E(kin)=4293.215 temperature=291.558 | | Etotal =-10792.233 grad(E)=28.112 E(BOND)=1616.713 E(ANGL)=1162.298 | | E(DIHE)=676.963 E(IMPR)=113.222 E(VDW )=899.861 E(ELEC)=-16377.983 | | E(HARM)=1089.130 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=21.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=626.975 E(kin)=235.926 temperature=16.022 | | Etotal =473.856 grad(E)=1.462 E(BOND)=108.215 E(ANGL)=89.895 | | E(DIHE)=8.489 E(IMPR)=6.398 E(VDW )=53.096 E(ELEC)=125.595 | | E(HARM)=257.553 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6345.262 E(kin)=4514.602 temperature=306.593 | | Etotal =-10859.864 grad(E)=27.390 E(BOND)=1549.903 E(ANGL)=1142.737 | | E(DIHE)=695.416 E(IMPR)=111.357 E(VDW )=901.032 E(ELEC)=-16349.096 | | E(HARM)=1061.794 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=20.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6258.082 E(kin)=4445.781 temperature=301.919 | | Etotal =-10703.863 grad(E)=28.431 E(BOND)=1648.654 E(ANGL)=1177.947 | | E(DIHE)=689.489 E(IMPR)=111.649 E(VDW )=880.646 E(ELEC)=-16370.879 | | E(HARM)=1127.492 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=23.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.986 E(kin)=60.838 temperature=4.132 | | Etotal =74.883 grad(E)=0.603 E(BOND)=60.992 E(ANGL)=42.969 | | E(DIHE)=4.236 E(IMPR)=1.784 E(VDW )=8.543 E(ELEC)=48.975 | | E(HARM)=33.040 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6438.784 E(kin)=4331.356 temperature=294.148 | | Etotal =-10770.140 grad(E)=28.191 E(BOND)=1624.698 E(ANGL)=1166.210 | | E(DIHE)=680.095 E(IMPR)=112.829 E(VDW )=895.057 E(ELEC)=-16376.207 | | E(HARM)=1098.721 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=21.766 | | 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)=553.288 E(kin)=216.877 temperature=14.728 | | Etotal =413.849 grad(E)=1.309 E(BOND)=99.520 E(ANGL)=81.045 | | E(DIHE)=9.378 E(IMPR)=5.653 E(VDW )=46.924 E(ELEC)=111.533 | | E(HARM)=224.274 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64984 -10.87146 2.71294 velocity [A/ps] : -0.05784 0.00771 -0.03734 ang. mom. [amu A/ps] : 262976.67231 37379.86045 161164.30993 kin. ener. [Kcal/mol] : 1.41655 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: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64984 -10.87146 2.71294 velocity [A/ps] : 0.04834 0.01000 0.01605 ang. mom. [amu A/ps] :-390676.04117 72634.76059 -42092.91819 kin. ener. [Kcal/mol] : 0.79519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64984 -10.87146 2.71294 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)=-6098.171 E(kin)=5823.487 temperature=395.481 | | Etotal =-11921.658 grad(E)=26.933 E(BOND)=1549.903 E(ANGL)=1142.737 | | E(DIHE)=695.416 E(IMPR)=111.357 E(VDW )=901.032 E(ELEC)=-16349.096 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=20.673 | | 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 472201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3117.703 E(kin)=5694.166 temperature=386.698 | | Etotal =-8811.868 grad(E)=34.150 E(BOND)=2259.454 E(ANGL)=1621.517 | | E(DIHE)=683.807 E(IMPR)=122.627 E(VDW )=759.064 E(ELEC)=-15928.517 | | E(HARM)=1641.704 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=23.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.877 E(kin)=5401.489 temperature=366.822 | | Etotal =-9775.366 grad(E)=31.881 E(BOND)=1990.801 E(ANGL)=1440.574 | | E(DIHE)=691.487 E(IMPR)=117.235 E(VDW )=887.094 E(ELEC)=-16163.730 | | E(HARM)=1228.899 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=23.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=990.405 E(kin)=237.587 temperature=16.135 | | Etotal =871.503 grad(E)=1.698 E(BOND)=155.752 E(ANGL)=119.462 | | E(DIHE)=4.787 E(IMPR)=5.234 E(VDW )=89.566 E(ELEC)=182.470 | | E(HARM)=548.569 E(CDIH)=2.400 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 472668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3174.696 E(kin)=5880.188 temperature=399.331 | | Etotal =-9054.884 grad(E)=34.273 E(BOND)=2237.911 E(ANGL)=1568.832 | | E(DIHE)=671.176 E(IMPR)=129.769 E(VDW )=947.474 E(ELEC)=-16146.601 | | E(HARM)=1512.828 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=21.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3130.719 E(kin)=5905.153 temperature=401.027 | | Etotal =-9035.872 grad(E)=33.726 E(BOND)=2175.734 E(ANGL)=1567.333 | | E(DIHE)=673.563 E(IMPR)=126.146 E(VDW )=850.927 E(ELEC)=-15953.995 | | E(HARM)=1487.769 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=27.302 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.449 E(kin)=85.491 temperature=5.806 | | Etotal =95.167 grad(E)=0.715 E(BOND)=77.201 E(ANGL)=55.984 | | E(DIHE)=7.794 E(IMPR)=2.503 E(VDW )=62.305 E(ELEC)=91.897 | | E(HARM)=44.886 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3752.298 E(kin)=5653.321 temperature=383.924 | | Etotal =-9405.619 grad(E)=32.804 E(BOND)=2083.267 E(ANGL)=1503.954 | | E(DIHE)=682.525 E(IMPR)=121.691 E(VDW )=869.010 E(ELEC)=-16058.863 | | E(HARM)=1358.334 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=25.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=936.909 E(kin)=308.703 temperature=20.964 | | Etotal =721.803 grad(E)=1.597 E(BOND)=153.816 E(ANGL)=112.781 | | E(DIHE)=11.052 E(IMPR)=6.057 E(VDW )=79.240 E(ELEC)=178.514 | | E(HARM)=410.152 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3218.188 E(kin)=5846.404 temperature=397.037 | | Etotal =-9064.591 grad(E)=33.668 E(BOND)=2116.836 E(ANGL)=1542.296 | | E(DIHE)=683.932 E(IMPR)=121.670 E(VDW )=872.684 E(ELEC)=-15868.871 | | E(HARM)=1445.983 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=16.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3209.043 E(kin)=5895.467 temperature=400.369 | | Etotal =-9104.510 grad(E)=33.483 E(BOND)=2154.486 E(ANGL)=1546.610 | | E(DIHE)=674.735 E(IMPR)=128.103 E(VDW )=911.443 E(ELEC)=-16024.946 | | E(HARM)=1469.865 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=26.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.339 E(kin)=66.350 temperature=4.506 | | Etotal =66.488 grad(E)=0.579 E(BOND)=63.185 E(ANGL)=50.214 | | E(DIHE)=5.082 E(IMPR)=3.613 E(VDW )=27.387 E(ELEC)=72.817 | | E(HARM)=32.051 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3571.213 E(kin)=5734.036 temperature=389.406 | | Etotal =-9305.249 grad(E)=33.030 E(BOND)=2107.007 E(ANGL)=1518.173 | | E(DIHE)=679.928 E(IMPR)=123.828 E(VDW )=883.155 E(ELEC)=-16047.557 | | E(HARM)=1395.511 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=25.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=806.766 E(kin)=279.337 temperature=18.970 | | Etotal =607.417 grad(E)=1.383 E(BOND)=135.022 E(ANGL)=98.613 | | E(DIHE)=10.175 E(IMPR)=6.160 E(VDW )=69.542 E(ELEC)=152.539 | | E(HARM)=339.494 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=6.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3315.271 E(kin)=5997.259 temperature=407.282 | | Etotal =-9312.530 grad(E)=32.686 E(BOND)=2067.037 E(ANGL)=1453.044 | | E(DIHE)=700.611 E(IMPR)=121.238 E(VDW )=879.651 E(ELEC)=-15939.553 | | E(HARM)=1373.481 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=22.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3223.681 E(kin)=5909.356 temperature=401.312 | | Etotal =-9133.038 grad(E)=33.413 E(BOND)=2139.151 E(ANGL)=1551.529 | | E(DIHE)=685.729 E(IMPR)=124.263 E(VDW )=835.343 E(ELEC)=-15943.364 | | E(HARM)=1444.642 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=22.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.287 E(kin)=49.701 temperature=3.375 | | Etotal =74.536 grad(E)=0.385 E(BOND)=72.594 E(ANGL)=42.877 | | E(DIHE)=6.421 E(IMPR)=3.191 E(VDW )=27.338 E(ELEC)=54.828 | | E(HARM)=46.384 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=6.226 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3484.330 E(kin)=5777.866 temperature=392.383 | | Etotal =-9262.196 grad(E)=33.126 E(BOND)=2115.043 E(ANGL)=1526.512 | | E(DIHE)=681.379 E(IMPR)=123.937 E(VDW )=871.202 E(ELEC)=-16021.509 | | E(HARM)=1407.794 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=24.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=714.986 E(kin)=254.760 temperature=17.301 | | Etotal =532.603 grad(E)=1.225 E(BOND)=123.225 E(ANGL)=89.228 | | E(DIHE)=9.709 E(IMPR)=5.571 E(VDW )=65.135 E(ELEC)=142.261 | | E(HARM)=295.690 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64391 -10.86957 2.71182 velocity [A/ps] : 0.03719 0.00222 0.04883 ang. mom. [amu A/ps] : 115993.58689 377331.22220 36771.72534 kin. ener. [Kcal/mol] : 1.11346 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: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1897 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64391 -10.86957 2.71182 velocity [A/ps] : -0.00518 -0.02522 -0.01285 ang. mom. [amu A/ps] :-126522.60087 36836.21211-166424.29285 kin. ener. [Kcal/mol] : 0.24434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64391 -10.86957 2.71182 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)=-3372.546 E(kin)=7313.465 temperature=496.667 | | Etotal =-10686.011 grad(E)=32.217 E(BOND)=2067.037 E(ANGL)=1453.044 | | E(DIHE)=700.611 E(IMPR)=121.238 E(VDW )=879.651 E(ELEC)=-15939.553 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=22.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-47.317 E(kin)=7152.865 temperature=485.761 | | Etotal =-7200.182 grad(E)=38.618 E(BOND)=2738.117 E(ANGL)=1997.052 | | E(DIHE)=692.547 E(IMPR)=135.449 E(VDW )=672.211 E(ELEC)=-15484.214 | | E(HARM)=2016.825 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1544.727 E(kin)=6814.681 temperature=462.794 | | Etotal =-8359.408 grad(E)=36.414 E(BOND)=2440.409 E(ANGL)=1792.031 | | E(DIHE)=690.791 E(IMPR)=127.293 E(VDW )=821.948 E(ELEC)=-15741.099 | | E(HARM)=1474.114 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=27.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1120.941 E(kin)=239.981 temperature=16.297 | | Etotal =1035.860 grad(E)=1.601 E(BOND)=167.225 E(ANGL)=150.680 | | E(DIHE)=7.384 E(IMPR)=5.119 E(VDW )=105.040 E(ELEC)=208.134 | | E(HARM)=671.510 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-208.459 E(kin)=7318.464 temperature=497.007 | | Etotal =-7526.923 grad(E)=38.722 E(BOND)=2674.442 E(ANGL)=2047.663 | | E(DIHE)=689.057 E(IMPR)=126.597 E(VDW )=905.998 E(ELEC)=-15771.111 | | E(HARM)=1767.914 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-84.013 E(kin)=7394.373 temperature=502.162 | | Etotal =-7478.386 grad(E)=38.293 E(BOND)=2655.460 E(ANGL)=1940.156 | | E(DIHE)=684.770 E(IMPR)=132.151 E(VDW )=785.702 E(ELEC)=-15513.192 | | E(HARM)=1796.584 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=28.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.046 E(kin)=86.479 temperature=5.873 | | Etotal =126.524 grad(E)=0.474 E(BOND)=96.570 E(ANGL)=51.891 | | E(DIHE)=3.994 E(IMPR)=4.108 E(VDW )=73.409 E(ELEC)=124.109 | | E(HARM)=86.688 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-814.370 E(kin)=7104.527 temperature=482.478 | | Etotal =-7918.897 grad(E)=37.354 E(BOND)=2547.934 E(ANGL)=1866.094 | | E(DIHE)=687.780 E(IMPR)=129.722 E(VDW )=803.825 E(ELEC)=-15627.146 | | E(HARM)=1635.349 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=27.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1079.690 E(kin)=341.388 temperature=23.184 | | Etotal =859.394 grad(E)=1.508 E(BOND)=173.801 E(ANGL)=134.848 | | E(DIHE)=6.656 E(IMPR)=5.238 E(VDW )=92.410 E(ELEC)=205.783 | | E(HARM)=505.190 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=4.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-137.829 E(kin)=7296.375 temperature=495.506 | | Etotal =-7434.205 grad(E)=38.308 E(BOND)=2548.474 E(ANGL)=1985.632 | | E(DIHE)=700.508 E(IMPR)=134.457 E(VDW )=782.585 E(ELEC)=-15413.778 | | E(HARM)=1789.265 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=24.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-222.834 E(kin)=7349.485 temperature=499.113 | | Etotal =-7572.319 grad(E)=38.073 E(BOND)=2617.521 E(ANGL)=1932.388 | | E(DIHE)=686.857 E(IMPR)=129.966 E(VDW )=875.821 E(ELEC)=-15622.381 | | E(HARM)=1771.546 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=25.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.754 E(kin)=72.781 temperature=4.943 | | Etotal =87.989 grad(E)=0.504 E(BOND)=73.350 E(ANGL)=57.027 | | E(DIHE)=5.811 E(IMPR)=6.096 E(VDW )=58.937 E(ELEC)=95.995 | | E(HARM)=16.605 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-617.192 E(kin)=7186.179 temperature=488.023 | | Etotal =-7803.371 grad(E)=37.593 E(BOND)=2571.130 E(ANGL)=1888.192 | | E(DIHE)=687.473 E(IMPR)=129.803 E(VDW )=827.824 E(ELEC)=-15625.557 | | E(HARM)=1680.748 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=27.131 | | 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 150 steps ----------------------- | E(kin)+E(total)=924.845 E(kin)=304.626 temperature=20.688 | | Etotal =722.250 grad(E)=1.310 E(BOND)=151.681 E(ANGL)=119.094 | | E(DIHE)=6.402 E(IMPR)=5.540 E(VDW )=89.458 E(ELEC)=176.940 | | E(HARM)=417.563 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-147.523 E(kin)=7607.611 temperature=516.643 | | Etotal =-7755.134 grad(E)=37.138 E(BOND)=2561.150 E(ANGL)=1850.062 | | E(DIHE)=706.817 E(IMPR)=127.226 E(VDW )=824.989 E(ELEC)=-15491.793 | | E(HARM)=1626.142 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=29.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-82.524 E(kin)=7371.117 temperature=500.582 | | Etotal =-7453.641 grad(E)=38.166 E(BOND)=2634.989 E(ANGL)=1940.299 | | E(DIHE)=707.188 E(IMPR)=135.861 E(VDW )=785.016 E(ELEC)=-15461.167 | | E(HARM)=1763.612 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=26.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.311 E(kin)=77.560 temperature=5.267 | | Etotal =86.952 grad(E)=0.471 E(BOND)=67.737 E(ANGL)=45.164 | | E(DIHE)=2.971 E(IMPR)=4.001 E(VDW )=16.771 E(ELEC)=53.784 | | E(HARM)=52.164 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-483.525 E(kin)=7232.414 temperature=491.163 | | Etotal =-7715.939 grad(E)=37.737 E(BOND)=2587.095 E(ANGL)=1901.219 | | E(DIHE)=692.402 E(IMPR)=131.318 E(VDW )=817.122 E(ELEC)=-15584.460 | | E(HARM)=1701.464 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=27.098 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=833.886 E(kin)=278.414 temperature=18.907 | | Etotal =645.025 grad(E)=1.185 E(BOND)=138.445 E(ANGL)=107.965 | | E(DIHE)=10.287 E(IMPR)=5.823 E(VDW )=80.100 E(ELEC)=171.088 | | E(HARM)=364.330 E(CDIH)=5.337 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] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.04944 0.01273 0.07391 ang. mom. [amu A/ps] : -5017.93348-198463.64441 35802.30385 kin. ener. [Kcal/mol] : 2.38181 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: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4940 SELRPN: 0 atoms have been selected out of 4940 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.04453 -0.01768 0.01430 ang. mom. [amu A/ps] :-370152.24225 64157.53568 20353.44843 kin. ener. [Kcal/mol] : 0.73786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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 12349 exclusions, 4145 interactions(1-4) and 8204 GB exclusions NBONDS: found 473147 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)=-635.542 E(kin)=7332.100 temperature=497.933 | | Etotal =-7967.641 grad(E)=36.727 E(BOND)=2561.150 E(ANGL)=1850.062 | | E(DIHE)=2120.452 E(IMPR)=127.226 E(VDW )=824.989 E(ELEC)=-15491.793 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=29.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-576.534 E(kin)=7470.075 temperature=507.303 | | Etotal =-8046.609 grad(E)=36.951 E(BOND)=2442.218 E(ANGL)=2086.395 | | E(DIHE)=1683.356 E(IMPR)=159.998 E(VDW )=747.308 E(ELEC)=-15242.771 | | E(HARM)=0.000 E(CDIH)=24.470 E(NCS )=0.000 E(NOE )=52.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-509.357 E(kin)=7358.283 temperature=499.711 | | Etotal =-7867.639 grad(E)=37.008 E(BOND)=2515.253 E(ANGL)=2000.150 | | E(DIHE)=1879.109 E(IMPR)=145.996 E(VDW )=865.126 E(ELEC)=-15321.622 | | E(HARM)=0.000 E(CDIH)=13.237 E(NCS )=0.000 E(NOE )=35.111 | | 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)=77.092 E(kin)=84.718 temperature=5.753 | | Etotal =102.240 grad(E)=0.249 E(BOND)=57.376 E(ANGL)=65.593 | | E(DIHE)=119.770 E(IMPR)=9.702 E(VDW )=77.323 E(ELEC)=101.512 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=8.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-908.538 E(kin)=7447.054 temperature=505.739 | | Etotal =-8355.593 grad(E)=36.772 E(BOND)=2402.715 E(ANGL)=2004.310 | | E(DIHE)=1664.865 E(IMPR)=147.316 E(VDW )=563.568 E(ELEC)=-15199.968 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=47.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-815.116 E(kin)=7404.338 temperature=502.838 | | Etotal =-8219.453 grad(E)=36.651 E(BOND)=2460.922 E(ANGL)=2068.306 | | E(DIHE)=1657.958 E(IMPR)=153.633 E(VDW )=636.167 E(ELEC)=-15254.196 | | E(HARM)=0.000 E(CDIH)=13.882 E(NCS )=0.000 E(NOE )=43.875 | | 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 50 steps ----------------------- | E(kin)+E(total)=85.957 E(kin)=66.913 temperature=4.544 | | Etotal =78.544 grad(E)=0.324 E(BOND)=53.419 E(ANGL)=38.533 | | E(DIHE)=10.344 E(IMPR)=4.460 E(VDW )=57.784 E(ELEC)=40.599 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-662.236 E(kin)=7381.310 temperature=501.275 | | Etotal =-8043.546 grad(E)=36.829 E(BOND)=2488.087 E(ANGL)=2034.228 | | E(DIHE)=1768.533 E(IMPR)=149.815 E(VDW )=750.646 E(ELEC)=-15287.909 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=39.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.315 E(kin)=79.734 temperature=5.415 | | Etotal =198.127 grad(E)=0.340 E(BOND)=61.732 E(ANGL)=63.679 | | E(DIHE)=139.474 E(IMPR)=8.461 E(VDW )=133.283 E(ELEC)=84.339 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1126.426 E(kin)=7372.641 temperature=500.686 | | Etotal =-8499.068 grad(E)=36.740 E(BOND)=2334.787 E(ANGL)=2133.955 | | E(DIHE)=1610.316 E(IMPR)=164.557 E(VDW )=624.026 E(ELEC)=-15431.711 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=53.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1058.711 E(kin)=7388.271 temperature=501.747 | | Etotal =-8446.982 grad(E)=36.402 E(BOND)=2411.241 E(ANGL)=2063.743 | | E(DIHE)=1630.123 E(IMPR)=161.400 E(VDW )=563.020 E(ELEC)=-15328.206 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=38.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.706 E(kin)=52.772 temperature=3.584 | | Etotal =74.929 grad(E)=0.247 E(BOND)=44.695 E(ANGL)=41.043 | | E(DIHE)=16.299 E(IMPR)=4.725 E(VDW )=30.366 E(ELEC)=78.865 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=6.258 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-794.395 E(kin)=7383.630 temperature=501.432 | | Etotal =-8178.025 grad(E)=36.687 E(BOND)=2462.472 E(ANGL)=2044.066 | | E(DIHE)=1722.396 E(IMPR)=153.677 E(VDW )=688.104 E(ELEC)=-15301.341 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=39.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.666 E(kin)=71.954 temperature=4.886 | | Etotal =253.397 grad(E)=0.372 E(BOND)=67.221 E(ANGL)=58.808 | | E(DIHE)=131.584 E(IMPR)=9.219 E(VDW )=141.327 E(ELEC)=84.712 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=7.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1485.979 E(kin)=7393.652 temperature=502.113 | | Etotal =-8879.631 grad(E)=35.848 E(BOND)=2317.638 E(ANGL)=2093.728 | | E(DIHE)=1597.584 E(IMPR)=167.968 E(VDW )=672.939 E(ELEC)=-15791.223 | | E(HARM)=0.000 E(CDIH)=17.899 E(NCS )=0.000 E(NOE )=43.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1333.202 E(kin)=7407.099 temperature=503.026 | | Etotal =-8740.301 grad(E)=36.127 E(BOND)=2384.907 E(ANGL)=2108.351 | | E(DIHE)=1582.585 E(IMPR)=162.664 E(VDW )=686.853 E(ELEC)=-15725.155 | | E(HARM)=0.000 E(CDIH)=14.159 E(NCS )=0.000 E(NOE )=45.336 | | 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)=108.655 E(kin)=61.649 temperature=4.187 | | Etotal =118.258 grad(E)=0.515 E(BOND)=52.057 E(ANGL)=50.258 | | E(DIHE)=9.103 E(IMPR)=2.819 E(VDW )=25.222 E(ELEC)=99.669 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-929.096 E(kin)=7389.498 temperature=501.831 | | Etotal =-8318.594 grad(E)=36.547 E(BOND)=2443.081 E(ANGL)=2060.137 | | E(DIHE)=1687.443 E(IMPR)=155.923 E(VDW )=687.791 E(ELEC)=-15407.295 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=40.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=315.831 E(kin)=70.260 temperature=4.771 | | Etotal =333.065 grad(E)=0.478 E(BOND)=72.074 E(ANGL)=63.246 | | E(DIHE)=129.119 E(IMPR)=8.993 E(VDW )=123.042 E(ELEC)=203.823 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=7.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1545.374 E(kin)=7379.652 temperature=501.162 | | Etotal =-8925.026 grad(E)=35.361 E(BOND)=2293.797 E(ANGL)=2077.360 | | E(DIHE)=1578.127 E(IMPR)=165.499 E(VDW )=800.946 E(ELEC)=-15900.930 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=45.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1499.817 E(kin)=7367.678 temperature=500.349 | | Etotal =-8867.496 grad(E)=35.962 E(BOND)=2369.143 E(ANGL)=2083.317 | | E(DIHE)=1589.771 E(IMPR)=165.436 E(VDW )=735.977 E(ELEC)=-15872.053 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=46.155 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.711 E(kin)=53.718 temperature=3.648 | | Etotal =58.316 grad(E)=0.418 E(BOND)=53.553 E(ANGL)=45.561 | | E(DIHE)=9.816 E(IMPR)=8.497 E(VDW )=38.216 E(ELEC)=39.543 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=4.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1043.241 E(kin)=7385.134 temperature=501.534 | | Etotal =-8428.374 grad(E)=36.430 E(BOND)=2428.293 E(ANGL)=2064.773 | | E(DIHE)=1667.909 E(IMPR)=157.826 E(VDW )=697.428 E(ELEC)=-15500.246 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=41.826 | | 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 250 steps ----------------------- | E(kin)+E(total)=363.297 E(kin)=67.842 temperature=4.607 | | Etotal =370.989 grad(E)=0.522 E(BOND)=74.859 E(ANGL)=60.838 | | E(DIHE)=121.996 E(IMPR)=9.676 E(VDW )=113.027 E(ELEC)=260.975 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1638.876 E(kin)=7426.553 temperature=504.347 | | Etotal =-9065.429 grad(E)=34.974 E(BOND)=2310.838 E(ANGL)=2074.062 | | E(DIHE)=1585.639 E(IMPR)=167.666 E(VDW )=748.270 E(ELEC)=-16011.378 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=43.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1578.990 E(kin)=7374.797 temperature=500.832 | | Etotal =-8953.788 grad(E)=35.876 E(BOND)=2368.410 E(ANGL)=2078.539 | | E(DIHE)=1567.855 E(IMPR)=175.580 E(VDW )=838.097 E(ELEC)=-16042.639 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=44.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.304 E(kin)=61.672 temperature=4.188 | | Etotal =74.410 grad(E)=0.449 E(BOND)=43.899 E(ANGL)=56.872 | | E(DIHE)=7.497 E(IMPR)=4.421 E(VDW )=47.995 E(ELEC)=49.710 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1132.532 E(kin)=7383.411 temperature=501.417 | | Etotal =-8515.943 grad(E)=36.338 E(BOND)=2418.313 E(ANGL)=2067.067 | | E(DIHE)=1651.233 E(IMPR)=160.785 E(VDW )=720.873 E(ELEC)=-15590.645 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=42.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=387.475 E(kin)=66.964 temperature=4.548 | | Etotal =392.376 grad(E)=0.551 E(BOND)=74.089 E(ANGL)=60.413 | | E(DIHE)=117.483 E(IMPR)=11.183 E(VDW )=117.380 E(ELEC)=313.094 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=7.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1824.190 E(kin)=7487.520 temperature=508.487 | | Etotal =-9311.710 grad(E)=34.945 E(BOND)=2234.277 E(ANGL)=1966.185 | | E(DIHE)=1592.714 E(IMPR)=175.367 E(VDW )=666.051 E(ELEC)=-15995.857 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=39.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.886 E(kin)=7387.674 temperature=501.707 | | Etotal =-9155.560 grad(E)=35.606 E(BOND)=2327.086 E(ANGL)=2037.184 | | E(DIHE)=1580.664 E(IMPR)=173.734 E(VDW )=711.832 E(ELEC)=-16048.952 | | E(HARM)=0.000 E(CDIH)=14.050 E(NCS )=0.000 E(NOE )=48.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.744 E(kin)=68.575 temperature=4.657 | | Etotal =94.720 grad(E)=0.579 E(BOND)=57.203 E(ANGL)=41.442 | | E(DIHE)=15.605 E(IMPR)=3.386 E(VDW )=57.368 E(ELEC)=38.703 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1223.297 E(kin)=7384.020 temperature=501.459 | | Etotal =-8607.317 grad(E)=36.233 E(BOND)=2405.280 E(ANGL)=2062.798 | | E(DIHE)=1641.152 E(IMPR)=162.635 E(VDW )=719.582 E(ELEC)=-15656.117 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=43.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=423.010 E(kin)=67.213 temperature=4.565 | | Etotal =428.184 grad(E)=0.611 E(BOND)=78.686 E(ANGL)=59.017 | | E(DIHE)=111.692 E(IMPR)=11.374 E(VDW )=110.860 E(ELEC)=331.599 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1973.634 E(kin)=7368.782 temperature=500.424 | | Etotal =-9342.416 grad(E)=35.439 E(BOND)=2317.771 E(ANGL)=2038.786 | | E(DIHE)=1538.904 E(IMPR)=174.742 E(VDW )=694.165 E(ELEC)=-16167.368 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=49.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.168 E(kin)=7379.197 temperature=501.131 | | Etotal =-9272.364 grad(E)=35.472 E(BOND)=2313.760 E(ANGL)=2047.634 | | E(DIHE)=1557.496 E(IMPR)=186.245 E(VDW )=677.363 E(ELEC)=-16113.348 | | E(HARM)=0.000 E(CDIH)=11.840 E(NCS )=0.000 E(NOE )=46.646 | | 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)=45.952 E(kin)=43.584 temperature=2.960 | | Etotal =65.345 grad(E)=0.333 E(BOND)=47.850 E(ANGL)=38.205 | | E(DIHE)=18.190 E(IMPR)=4.996 E(VDW )=25.238 E(ELEC)=75.880 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=6.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1307.031 E(kin)=7383.417 temperature=501.418 | | Etotal =-8690.448 grad(E)=36.138 E(BOND)=2393.840 E(ANGL)=2060.903 | | E(DIHE)=1630.695 E(IMPR)=165.586 E(VDW )=714.304 E(ELEC)=-15713.271 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=43.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=453.777 E(kin)=64.752 temperature=4.397 | | Etotal =457.529 grad(E)=0.636 E(BOND)=81.363 E(ANGL)=57.055 | | E(DIHE)=108.270 E(IMPR)=13.315 E(VDW )=105.016 E(ELEC)=346.120 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=7.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1936.188 E(kin)=7404.084 temperature=502.821 | | Etotal =-9340.272 grad(E)=35.434 E(BOND)=2286.527 E(ANGL)=2119.317 | | E(DIHE)=1533.951 E(IMPR)=183.865 E(VDW )=681.879 E(ELEC)=-16221.003 | | E(HARM)=0.000 E(CDIH)=28.030 E(NCS )=0.000 E(NOE )=47.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.585 E(kin)=7358.754 temperature=499.743 | | Etotal =-9338.339 grad(E)=35.345 E(BOND)=2306.699 E(ANGL)=2051.448 | | E(DIHE)=1536.859 E(IMPR)=174.258 E(VDW )=683.732 E(ELEC)=-16159.133 | | E(HARM)=0.000 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=49.735 | | 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)=44.225 E(kin)=43.637 temperature=2.963 | | Etotal =60.442 grad(E)=0.221 E(BOND)=43.434 E(ANGL)=47.018 | | E(DIHE)=4.778 E(IMPR)=6.377 E(VDW )=8.956 E(ELEC)=34.096 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1381.759 E(kin)=7380.677 temperature=501.232 | | Etotal =-8762.436 grad(E)=36.050 E(BOND)=2384.158 E(ANGL)=2059.852 | | E(DIHE)=1620.269 E(IMPR)=166.550 E(VDW )=710.907 E(ELEC)=-15762.812 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=44.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=477.416 E(kin)=63.235 temperature=4.294 | | Etotal =477.428 grad(E)=0.653 E(BOND)=82.728 E(ANGL)=56.107 | | E(DIHE)=106.265 E(IMPR)=13.020 E(VDW )=99.520 E(ELEC)=355.318 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2155.627 E(kin)=7310.306 temperature=496.453 | | Etotal =-9465.933 grad(E)=35.354 E(BOND)=2286.786 E(ANGL)=2091.213 | | E(DIHE)=1560.151 E(IMPR)=175.733 E(VDW )=724.837 E(ELEC)=-16373.044 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=48.883 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2051.228 E(kin)=7387.309 temperature=501.682 | | Etotal =-9438.537 grad(E)=35.333 E(BOND)=2303.812 E(ANGL)=2095.387 | | E(DIHE)=1526.030 E(IMPR)=187.087 E(VDW )=697.286 E(ELEC)=-16312.122 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=47.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.081 E(kin)=38.249 temperature=2.598 | | Etotal =74.934 grad(E)=0.351 E(BOND)=47.781 E(ANGL)=46.436 | | E(DIHE)=13.018 E(IMPR)=9.372 E(VDW )=29.363 E(ELEC)=48.298 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=2.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1448.706 E(kin)=7381.340 temperature=501.277 | | Etotal =-8830.046 grad(E)=35.978 E(BOND)=2376.123 E(ANGL)=2063.406 | | E(DIHE)=1610.845 E(IMPR)=168.603 E(VDW )=709.545 E(ELEC)=-15817.743 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=44.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=495.918 E(kin)=61.229 temperature=4.158 | | Etotal =496.835 grad(E)=0.665 E(BOND)=83.480 E(ANGL)=56.236 | | E(DIHE)=104.782 E(IMPR)=14.118 E(VDW )=94.956 E(ELEC)=375.521 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2051.228 E(kin)=7348.265 temperature=499.030 | | Etotal =-9399.493 grad(E)=35.694 E(BOND)=2337.264 E(ANGL)=2039.521 | | E(DIHE)=1567.588 E(IMPR)=185.406 E(VDW )=699.289 E(ELEC)=-16282.059 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=33.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.088 E(kin)=7351.161 temperature=499.227 | | Etotal =-9419.250 grad(E)=35.353 E(BOND)=2310.300 E(ANGL)=2058.111 | | E(DIHE)=1564.147 E(IMPR)=184.263 E(VDW )=696.486 E(ELEC)=-16288.821 | | E(HARM)=0.000 E(CDIH)=17.114 E(NCS )=0.000 E(NOE )=39.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.305 E(kin)=41.692 temperature=2.831 | | Etotal =44.417 grad(E)=0.174 E(BOND)=41.731 E(ANGL)=39.313 | | E(DIHE)=6.398 E(IMPR)=4.935 E(VDW )=21.131 E(ELEC)=53.265 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1505.013 E(kin)=7378.596 temperature=501.090 | | Etotal =-8883.610 grad(E)=35.921 E(BOND)=2370.139 E(ANGL)=2062.925 | | E(DIHE)=1606.600 E(IMPR)=170.027 E(VDW )=708.358 E(ELEC)=-15860.568 | | E(HARM)=0.000 E(CDIH)=14.722 E(NCS )=0.000 E(NOE )=44.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=505.379 E(kin)=60.345 temperature=4.098 | | Etotal =503.265 grad(E)=0.661 E(BOND)=82.775 E(ANGL)=54.935 | | E(DIHE)=100.822 E(IMPR)=14.272 E(VDW )=90.839 E(ELEC)=383.137 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2072.486 E(kin)=7363.877 temperature=500.091 | | Etotal =-9436.363 grad(E)=35.250 E(BOND)=2291.174 E(ANGL)=2121.747 | | E(DIHE)=1519.953 E(IMPR)=189.795 E(VDW )=640.589 E(ELEC)=-16255.748 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=40.918 | | 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)=-2084.781 E(kin)=7364.974 temperature=500.165 | | Etotal =-9449.755 grad(E)=35.353 E(BOND)=2298.851 E(ANGL)=2073.707 | | E(DIHE)=1531.788 E(IMPR)=185.127 E(VDW )=699.290 E(ELEC)=-16291.573 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=40.299 | | 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)=38.082 E(kin)=47.312 temperature=3.213 | | Etotal =56.654 grad(E)=0.258 E(BOND)=46.151 E(ANGL)=35.287 | | E(DIHE)=14.794 E(IMPR)=3.525 E(VDW )=22.003 E(ELEC)=62.898 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=4.859 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1553.327 E(kin)=7377.461 temperature=501.013 | | Etotal =-8930.789 grad(E)=35.874 E(BOND)=2364.199 E(ANGL)=2063.823 | | E(DIHE)=1600.365 E(IMPR)=171.285 E(VDW )=707.602 E(ELEC)=-15896.485 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=43.864 | | 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 600 steps ----------------------- | E(kin)+E(total)=509.825 E(kin)=59.487 temperature=4.040 | | Etotal =506.873 grad(E)=0.657 E(BOND)=82.743 E(ANGL)=53.656 | | E(DIHE)=98.811 E(IMPR)=14.323 E(VDW )=87.239 E(ELEC)=386.111 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=7.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2223.014 E(kin)=7322.278 temperature=497.266 | | Etotal =-9545.292 grad(E)=35.060 E(BOND)=2294.210 E(ANGL)=2069.816 | | E(DIHE)=1531.165 E(IMPR)=181.417 E(VDW )=617.072 E(ELEC)=-16301.684 | | E(HARM)=0.000 E(CDIH)=16.688 E(NCS )=0.000 E(NOE )=46.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.314 E(kin)=7379.225 temperature=501.133 | | Etotal =-9561.539 grad(E)=35.252 E(BOND)=2284.764 E(ANGL)=2070.566 | | E(DIHE)=1532.503 E(IMPR)=182.010 E(VDW )=602.178 E(ELEC)=-16288.307 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=39.431 | | 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)=62.606 E(kin)=46.767 temperature=3.176 | | Etotal =64.062 grad(E)=0.229 E(BOND)=49.868 E(ANGL)=39.652 | | E(DIHE)=9.096 E(IMPR)=3.737 E(VDW )=34.640 E(ELEC)=36.206 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=5.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1601.711 E(kin)=7377.597 temperature=501.022 | | Etotal =-8979.308 grad(E)=35.826 E(BOND)=2358.088 E(ANGL)=2064.342 | | E(DIHE)=1595.145 E(IMPR)=172.110 E(VDW )=699.493 E(ELEC)=-15926.625 | | E(HARM)=0.000 E(CDIH)=14.616 E(NCS )=0.000 E(NOE )=43.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=517.997 E(kin)=58.609 temperature=3.980 | | Etotal =515.483 grad(E)=0.655 E(BOND)=83.421 E(ANGL)=52.742 | | E(DIHE)=96.675 E(IMPR)=14.093 E(VDW )=88.920 E(ELEC)=385.507 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2356.235 E(kin)=7308.746 temperature=496.347 | | Etotal =-9664.980 grad(E)=35.659 E(BOND)=2344.996 E(ANGL)=2083.746 | | E(DIHE)=1504.338 E(IMPR)=182.808 E(VDW )=702.734 E(ELEC)=-16537.971 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=40.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.907 E(kin)=7381.592 temperature=501.294 | | Etotal =-9665.499 grad(E)=35.108 E(BOND)=2269.394 E(ANGL)=2044.172 | | E(DIHE)=1513.284 E(IMPR)=179.051 E(VDW )=634.178 E(ELEC)=-16361.770 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=43.278 | | 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)=57.144 E(kin)=44.191 temperature=3.001 | | Etotal =70.482 grad(E)=0.347 E(BOND)=46.917 E(ANGL)=44.065 | | E(DIHE)=10.818 E(IMPR)=3.395 E(VDW )=30.970 E(ELEC)=77.700 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=5.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1650.439 E(kin)=7377.882 temperature=501.042 | | Etotal =-9028.322 grad(E)=35.775 E(BOND)=2351.753 E(ANGL)=2062.901 | | E(DIHE)=1589.298 E(IMPR)=172.606 E(VDW )=694.827 E(ELEC)=-15957.707 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=43.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=529.392 E(kin)=57.708 temperature=3.919 | | Etotal =527.568 grad(E)=0.665 E(BOND)=84.505 E(ANGL)=52.428 | | E(DIHE)=95.558 E(IMPR)=13.728 E(VDW )=87.712 E(ELEC)=388.575 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2353.576 E(kin)=7321.048 temperature=497.182 | | Etotal =-9674.625 grad(E)=35.187 E(BOND)=2313.667 E(ANGL)=2086.616 | | E(DIHE)=1520.096 E(IMPR)=176.898 E(VDW )=673.096 E(ELEC)=-16499.689 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=42.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.056 E(kin)=7361.010 temperature=499.896 | | Etotal =-9753.065 grad(E)=35.011 E(BOND)=2260.978 E(ANGL)=2071.578 | | E(DIHE)=1532.946 E(IMPR)=181.306 E(VDW )=686.378 E(ELEC)=-16534.504 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=36.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.143 E(kin)=43.340 temperature=2.943 | | Etotal =48.511 grad(E)=0.297 E(BOND)=44.914 E(ANGL)=45.262 | | E(DIHE)=11.889 E(IMPR)=4.232 E(VDW )=33.670 E(ELEC)=49.113 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=7.717 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1699.880 E(kin)=7376.757 temperature=500.965 | | Etotal =-9076.638 grad(E)=35.724 E(BOND)=2345.701 E(ANGL)=2063.480 | | E(DIHE)=1585.541 E(IMPR)=173.186 E(VDW )=694.264 E(ELEC)=-15996.160 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=43.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=543.903 E(kin)=57.018 temperature=3.872 | | Etotal =540.936 grad(E)=0.674 E(BOND)=85.511 E(ANGL)=52.026 | | E(DIHE)=93.432 E(IMPR)=13.483 E(VDW )=85.209 E(ELEC)=402.227 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2418.940 E(kin)=7363.963 temperature=500.096 | | Etotal =-9782.903 grad(E)=35.123 E(BOND)=2327.613 E(ANGL)=2017.913 | | E(DIHE)=1500.308 E(IMPR)=170.574 E(VDW )=620.121 E(ELEC)=-16471.197 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=38.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.738 E(kin)=7372.438 temperature=500.672 | | Etotal =-9755.177 grad(E)=34.996 E(BOND)=2264.895 E(ANGL)=2044.154 | | E(DIHE)=1517.506 E(IMPR)=176.290 E(VDW )=629.709 E(ELEC)=-16438.797 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=37.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.436 E(kin)=38.877 temperature=2.640 | | Etotal =43.561 grad(E)=0.199 E(BOND)=40.960 E(ANGL)=27.558 | | E(DIHE)=19.424 E(IMPR)=5.649 E(VDW )=38.223 E(ELEC)=26.524 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1742.559 E(kin)=7376.488 temperature=500.947 | | Etotal =-9119.047 grad(E)=35.678 E(BOND)=2340.651 E(ANGL)=2062.272 | | E(DIHE)=1581.289 E(IMPR)=173.380 E(VDW )=690.229 E(ELEC)=-16023.825 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=42.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=551.999 E(kin)=56.067 temperature=3.808 | | Etotal =549.017 grad(E)=0.678 E(BOND)=85.689 E(ANGL)=51.058 | | E(DIHE)=92.080 E(IMPR)=13.152 E(VDW )=84.512 E(ELEC)=403.979 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2380.678 E(kin)=7348.815 temperature=499.068 | | Etotal =-9729.493 grad(E)=34.846 E(BOND)=2318.875 E(ANGL)=2023.719 | | E(DIHE)=1484.550 E(IMPR)=168.616 E(VDW )=567.088 E(ELEC)=-16339.454 | | E(HARM)=0.000 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=37.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2393.314 E(kin)=7356.817 temperature=499.611 | | Etotal =-9750.131 grad(E)=35.038 E(BOND)=2258.193 E(ANGL)=2033.182 | | E(DIHE)=1482.955 E(IMPR)=176.258 E(VDW )=611.924 E(ELEC)=-16373.139 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=43.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.643 E(kin)=42.170 temperature=2.864 | | Etotal =44.814 grad(E)=0.278 E(BOND)=41.752 E(ANGL)=45.952 | | E(DIHE)=5.720 E(IMPR)=6.412 E(VDW )=29.382 E(ELEC)=58.504 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1780.839 E(kin)=7375.330 temperature=500.868 | | Etotal =-9156.169 grad(E)=35.641 E(BOND)=2335.801 E(ANGL)=2060.561 | | E(DIHE)=1575.505 E(IMPR)=173.549 E(VDW )=685.623 E(ELEC)=-16044.373 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=42.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=557.005 E(kin)=55.539 temperature=3.772 | | Etotal =553.043 grad(E)=0.678 E(BOND)=85.963 E(ANGL)=51.231 | | E(DIHE)=92.289 E(IMPR)=12.872 E(VDW )=84.335 E(ELEC)=400.694 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=7.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2413.382 E(kin)=7447.446 temperature=505.766 | | Etotal =-9860.828 grad(E)=34.407 E(BOND)=2225.565 E(ANGL)=2055.915 | | E(DIHE)=1502.221 E(IMPR)=187.269 E(VDW )=551.565 E(ELEC)=-16434.897 | | E(HARM)=0.000 E(CDIH)=20.508 E(NCS )=0.000 E(NOE )=31.026 | | 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)=-2390.703 E(kin)=7367.940 temperature=500.367 | | Etotal =-9758.643 grad(E)=35.022 E(BOND)=2255.095 E(ANGL)=2053.882 | | E(DIHE)=1494.726 E(IMPR)=174.996 E(VDW )=556.228 E(ELEC)=-16352.133 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=44.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.661 E(kin)=52.038 temperature=3.534 | | Etotal =55.927 grad(E)=0.281 E(BOND)=38.195 E(ANGL)=48.656 | | E(DIHE)=10.376 E(IMPR)=6.520 E(VDW )=20.538 E(ELEC)=47.751 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=8.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1814.720 E(kin)=7374.920 temperature=500.841 | | Etotal =-9189.640 grad(E)=35.606 E(BOND)=2331.317 E(ANGL)=2060.189 | | E(DIHE)=1571.017 E(IMPR)=173.630 E(VDW )=678.435 E(ELEC)=-16061.471 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=42.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=559.085 E(kin)=55.376 temperature=3.761 | | Etotal =555.053 grad(E)=0.677 E(BOND)=86.035 E(ANGL)=51.114 | | E(DIHE)=91.610 E(IMPR)=12.608 E(VDW )=87.288 E(ELEC)=395.894 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=7.141 | | 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 571096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2415.321 E(kin)=7401.987 temperature=502.679 | | Etotal =-9817.308 grad(E)=34.711 E(BOND)=2280.070 E(ANGL)=1940.320 | | E(DIHE)=1489.977 E(IMPR)=175.272 E(VDW )=544.554 E(ELEC)=-16313.340 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=48.940 | | 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)=-2408.336 E(kin)=7362.398 temperature=499.990 | | Etotal =-9770.734 grad(E)=35.023 E(BOND)=2259.097 E(ANGL)=2048.126 | | E(DIHE)=1504.708 E(IMPR)=177.898 E(VDW )=558.585 E(ELEC)=-16380.812 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=46.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.949 E(kin)=53.834 temperature=3.656 | | Etotal =62.605 grad(E)=0.375 E(BOND)=42.654 E(ANGL)=39.926 | | E(DIHE)=6.079 E(IMPR)=4.016 E(VDW )=14.318 E(ELEC)=31.074 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=7.122 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1845.963 E(kin)=7374.261 temperature=500.796 | | Etotal =-9220.224 grad(E)=35.576 E(BOND)=2327.516 E(ANGL)=2059.555 | | E(DIHE)=1567.527 E(IMPR)=173.854 E(VDW )=672.127 E(ELEC)=-16078.278 | | E(HARM)=0.000 E(CDIH)=14.455 E(NCS )=0.000 E(NOE )=43.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=560.146 E(kin)=55.367 temperature=3.760 | | Etotal =555.798 grad(E)=0.677 E(BOND)=85.838 E(ANGL)=50.659 | | E(DIHE)=90.399 E(IMPR)=12.343 E(VDW )=89.136 E(ELEC)=391.942 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=7.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2469.404 E(kin)=7431.924 temperature=504.712 | | Etotal =-9901.328 grad(E)=34.877 E(BOND)=2210.469 E(ANGL)=1976.310 | | E(DIHE)=1472.751 E(IMPR)=158.669 E(VDW )=466.798 E(ELEC)=-16244.856 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=48.939 | | 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)=-2442.795 E(kin)=7370.753 temperature=500.558 | | Etotal =-9813.548 grad(E)=34.990 E(BOND)=2248.150 E(ANGL)=2003.490 | | E(DIHE)=1477.095 E(IMPR)=167.406 E(VDW )=508.354 E(ELEC)=-16276.654 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=44.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.082 E(kin)=46.853 temperature=3.182 | | Etotal =51.052 grad(E)=0.291 E(BOND)=38.860 E(ANGL)=41.031 | | E(DIHE)=6.080 E(IMPR)=6.901 E(VDW )=36.268 E(ELEC)=26.738 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1875.805 E(kin)=7374.085 temperature=500.784 | | Etotal =-9249.890 grad(E)=35.546 E(BOND)=2323.548 E(ANGL)=2056.751 | | E(DIHE)=1563.005 E(IMPR)=173.532 E(VDW )=663.938 E(ELEC)=-16088.197 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=43.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=561.270 E(kin)=54.978 temperature=3.734 | | Etotal =557.062 grad(E)=0.676 E(BOND)=85.875 E(ANGL)=51.686 | | E(DIHE)=90.297 E(IMPR)=12.210 E(VDW )=94.275 E(ELEC)=384.503 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=7.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2484.035 E(kin)=7302.099 temperature=495.895 | | Etotal =-9786.133 grad(E)=35.142 E(BOND)=2274.226 E(ANGL)=2053.260 | | E(DIHE)=1513.175 E(IMPR)=181.975 E(VDW )=496.634 E(ELEC)=-16358.798 | | E(HARM)=0.000 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=39.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2450.689 E(kin)=7362.525 temperature=499.999 | | Etotal =-9813.214 grad(E)=34.984 E(BOND)=2251.955 E(ANGL)=2003.553 | | E(DIHE)=1493.153 E(IMPR)=175.065 E(VDW )=509.517 E(ELEC)=-16308.551 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=46.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.979 E(kin)=53.795 temperature=3.653 | | Etotal =58.223 grad(E)=0.325 E(BOND)=48.951 E(ANGL)=39.689 | | E(DIHE)=17.839 E(IMPR)=8.858 E(VDW )=27.789 E(ELEC)=49.017 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1903.180 E(kin)=7373.535 temperature=500.746 | | Etotal =-9276.715 grad(E)=35.520 E(BOND)=2320.138 E(ANGL)=2054.218 | | E(DIHE)=1559.679 E(IMPR)=173.605 E(VDW )=656.585 E(ELEC)=-16098.690 | | E(HARM)=0.000 E(CDIH)=14.495 E(NCS )=0.000 E(NOE )=43.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=561.294 E(kin)=54.977 temperature=3.734 | | Etotal =556.861 grad(E)=0.674 E(BOND)=85.848 E(ANGL)=52.418 | | E(DIHE)=89.453 E(IMPR)=12.076 E(VDW )=97.891 E(ELEC)=378.311 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=7.258 | | 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 582417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2512.777 E(kin)=7343.664 temperature=498.718 | | Etotal =-9856.441 grad(E)=34.870 E(BOND)=2268.370 E(ANGL)=1976.113 | | E(DIHE)=1495.668 E(IMPR)=158.581 E(VDW )=469.781 E(ELEC)=-16280.901 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=43.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.032 E(kin)=7365.549 temperature=500.204 | | Etotal =-9821.582 grad(E)=34.940 E(BOND)=2255.442 E(ANGL)=1999.827 | | E(DIHE)=1492.142 E(IMPR)=170.020 E(VDW )=481.108 E(ELEC)=-16280.045 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=45.261 | | 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)=35.293 E(kin)=50.418 temperature=3.424 | | Etotal =60.839 grad(E)=0.297 E(BOND)=46.478 E(ANGL)=30.239 | | E(DIHE)=8.601 E(IMPR)=7.234 E(VDW )=21.933 E(ELEC)=47.872 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1928.310 E(kin)=7373.172 temperature=500.722 | | Etotal =-9301.482 grad(E)=35.493 E(BOND)=2317.198 E(ANGL)=2051.746 | | E(DIHE)=1556.609 E(IMPR)=173.442 E(VDW )=648.608 E(ELEC)=-16106.933 | | E(HARM)=0.000 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=43.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=560.400 E(kin)=54.803 temperature=3.722 | | Etotal =555.921 grad(E)=0.672 E(BOND)=85.526 E(ANGL)=52.845 | | E(DIHE)=88.540 E(IMPR)=11.922 E(VDW )=102.494 E(ELEC)=371.679 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=7.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2546.284 E(kin)=7306.482 temperature=496.193 | | Etotal =-9852.766 grad(E)=35.096 E(BOND)=2292.499 E(ANGL)=1979.684 | | E(DIHE)=1470.670 E(IMPR)=171.645 E(VDW )=503.024 E(ELEC)=-16320.470 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=35.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.719 E(kin)=7367.245 temperature=500.319 | | Etotal =-9885.964 grad(E)=34.830 E(BOND)=2240.421 E(ANGL)=1998.327 | | E(DIHE)=1485.595 E(IMPR)=171.772 E(VDW )=434.379 E(ELEC)=-16279.828 | | E(HARM)=0.000 E(CDIH)=16.615 E(NCS )=0.000 E(NOE )=46.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.530 E(kin)=42.206 temperature=2.866 | | Etotal =45.236 grad(E)=0.242 E(BOND)=49.525 E(ANGL)=31.302 | | E(DIHE)=9.737 E(IMPR)=4.646 E(VDW )=36.684 E(ELEC)=34.674 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=6.025 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1953.980 E(kin)=7372.914 temperature=500.704 | | Etotal =-9326.894 grad(E)=35.464 E(BOND)=2313.860 E(ANGL)=2049.423 | | E(DIHE)=1553.522 E(IMPR)=173.369 E(VDW )=639.294 E(ELEC)=-16114.450 | | E(HARM)=0.000 E(CDIH)=14.595 E(NCS )=0.000 E(NOE )=43.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=561.166 E(kin)=54.330 temperature=3.690 | | Etotal =556.693 grad(E)=0.673 E(BOND)=85.723 E(ANGL)=53.221 | | E(DIHE)=87.820 E(IMPR)=11.705 E(VDW )=109.615 E(ELEC)=365.286 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=7.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2466.832 E(kin)=7335.354 temperature=498.154 | | Etotal =-9802.186 grad(E)=34.994 E(BOND)=2241.338 E(ANGL)=2042.725 | | E(DIHE)=1467.054 E(IMPR)=159.746 E(VDW )=518.608 E(ELEC)=-16291.809 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=48.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2481.940 E(kin)=7352.959 temperature=499.349 | | Etotal =-9834.899 grad(E)=34.853 E(BOND)=2246.849 E(ANGL)=1999.654 | | E(DIHE)=1471.555 E(IMPR)=173.516 E(VDW )=504.820 E(ELEC)=-16290.117 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=43.406 | | 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)=30.484 E(kin)=51.842 temperature=3.521 | | Etotal =53.392 grad(E)=0.305 E(BOND)=38.801 E(ANGL)=36.778 | | E(DIHE)=9.154 E(IMPR)=6.398 E(VDW )=23.386 E(ELEC)=30.479 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1975.978 E(kin)=7372.083 temperature=500.648 | | Etotal =-9348.061 grad(E)=35.439 E(BOND)=2311.067 E(ANGL)=2047.349 | | E(DIHE)=1550.106 E(IMPR)=173.376 E(VDW )=633.691 E(ELEC)=-16121.770 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=43.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=559.424 E(kin)=54.375 temperature=3.693 | | Etotal =554.453 grad(E)=0.673 E(BOND)=85.348 E(ANGL)=53.570 | | E(DIHE)=87.537 E(IMPR)=11.533 E(VDW )=110.723 E(ELEC)=359.368 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=7.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2429.657 E(kin)=7337.939 temperature=498.329 | | Etotal =-9767.595 grad(E)=35.173 E(BOND)=2286.938 E(ANGL)=1988.831 | | E(DIHE)=1484.034 E(IMPR)=174.104 E(VDW )=456.416 E(ELEC)=-16204.177 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=34.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.921 E(kin)=7358.652 temperature=499.736 | | Etotal =-9821.573 grad(E)=34.915 E(BOND)=2249.160 E(ANGL)=2025.022 | | E(DIHE)=1483.452 E(IMPR)=170.980 E(VDW )=474.125 E(ELEC)=-16274.905 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=36.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.695 E(kin)=41.741 temperature=2.835 | | Etotal =43.353 grad(E)=0.210 E(BOND)=33.421 E(ANGL)=33.791 | | E(DIHE)=7.701 E(IMPR)=7.629 E(VDW )=24.120 E(ELEC)=31.944 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=4.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1995.456 E(kin)=7371.546 temperature=500.611 | | Etotal =-9367.001 grad(E)=35.418 E(BOND)=2308.591 E(ANGL)=2046.456 | | E(DIHE)=1547.440 E(IMPR)=173.280 E(VDW )=627.308 E(ELEC)=-16127.895 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=43.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=556.377 E(kin)=53.991 temperature=3.667 | | Etotal =551.186 grad(E)=0.669 E(BOND)=84.763 E(ANGL)=53.102 | | E(DIHE)=86.771 E(IMPR)=11.412 E(VDW )=113.005 E(ELEC)=353.441 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2497.245 E(kin)=7383.171 temperature=501.401 | | Etotal =-9880.417 grad(E)=34.706 E(BOND)=2209.810 E(ANGL)=1953.975 | | E(DIHE)=1478.914 E(IMPR)=175.421 E(VDW )=557.003 E(ELEC)=-16308.877 | | E(HARM)=0.000 E(CDIH)=16.321 E(NCS )=0.000 E(NOE )=37.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2487.431 E(kin)=7370.683 temperature=500.553 | | Etotal =-9858.114 grad(E)=34.912 E(BOND)=2243.869 E(ANGL)=2016.362 | | E(DIHE)=1483.122 E(IMPR)=172.080 E(VDW )=493.089 E(ELEC)=-16314.752 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=35.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.531 E(kin)=41.405 temperature=2.812 | | Etotal =51.691 grad(E)=0.246 E(BOND)=35.177 E(ANGL)=34.901 | | E(DIHE)=6.893 E(IMPR)=4.065 E(VDW )=39.402 E(ELEC)=49.758 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2014.378 E(kin)=7371.512 temperature=500.609 | | Etotal =-9385.890 grad(E)=35.399 E(BOND)=2306.102 E(ANGL)=2045.299 | | E(DIHE)=1544.966 E(IMPR)=173.234 E(VDW )=622.146 E(ELEC)=-16135.082 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=42.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=553.772 E(kin)=53.562 temperature=3.637 | | Etotal =548.766 grad(E)=0.665 E(BOND)=84.326 E(ANGL)=52.836 | | E(DIHE)=85.991 E(IMPR)=11.221 E(VDW )=114.040 E(ELEC)=348.572 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=7.247 | | 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 596855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2587.990 E(kin)=7405.343 temperature=502.907 | | Etotal =-9993.333 grad(E)=34.338 E(BOND)=2185.016 E(ANGL)=1975.618 | | E(DIHE)=1453.673 E(IMPR)=165.297 E(VDW )=415.073 E(ELEC)=-16236.228 | | E(HARM)=0.000 E(CDIH)=15.571 E(NCS )=0.000 E(NOE )=32.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.747 E(kin)=7373.975 temperature=500.776 | | Etotal =-9905.722 grad(E)=34.844 E(BOND)=2241.052 E(ANGL)=2016.506 | | E(DIHE)=1464.735 E(IMPR)=171.089 E(VDW )=506.147 E(ELEC)=-16363.174 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=42.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.777 E(kin)=34.724 temperature=2.358 | | Etotal =48.375 grad(E)=0.299 E(BOND)=39.051 E(ANGL)=24.366 | | E(DIHE)=6.054 E(IMPR)=3.108 E(VDW )=55.837 E(ELEC)=52.800 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2033.540 E(kin)=7371.604 temperature=500.615 | | Etotal =-9405.143 grad(E)=35.378 E(BOND)=2303.693 E(ANGL)=2044.232 | | E(DIHE)=1541.995 E(IMPR)=173.154 E(VDW )=617.850 E(ELEC)=-16143.530 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=42.914 | | 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 1350 steps ----------------------- | E(kin)+E(total)=552.166 E(kin)=52.985 temperature=3.598 | | Etotal =547.462 grad(E)=0.663 E(BOND)=83.994 E(ANGL)=52.343 | | E(DIHE)=85.741 E(IMPR)=11.035 E(VDW )=114.537 E(ELEC)=344.908 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2554.724 E(kin)=7353.361 temperature=499.376 | | Etotal =-9908.084 grad(E)=34.908 E(BOND)=2257.287 E(ANGL)=1994.654 | | E(DIHE)=1454.918 E(IMPR)=164.498 E(VDW )=423.148 E(ELEC)=-16272.396 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=60.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2557.138 E(kin)=7358.319 temperature=499.713 | | Etotal =-9915.458 grad(E)=34.893 E(BOND)=2239.252 E(ANGL)=2022.402 | | E(DIHE)=1463.364 E(IMPR)=162.189 E(VDW )=444.956 E(ELEC)=-16304.018 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=42.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.201 E(kin)=29.999 temperature=2.037 | | Etotal =30.253 grad(E)=0.221 E(BOND)=36.844 E(ANGL)=24.940 | | E(DIHE)=8.103 E(IMPR)=4.419 E(VDW )=17.779 E(ELEC)=27.335 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=7.226 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2052.240 E(kin)=7371.129 temperature=500.583 | | Etotal =-9423.369 grad(E)=35.361 E(BOND)=2301.391 E(ANGL)=2043.453 | | E(DIHE)=1539.187 E(IMPR)=172.763 E(VDW )=611.675 E(ELEC)=-16149.262 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=42.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=550.859 E(kin)=52.397 temperature=3.558 | | Etotal =545.905 grad(E)=0.659 E(BOND)=83.633 E(ANGL)=51.774 | | E(DIHE)=85.465 E(IMPR)=11.057 E(VDW )=117.008 E(ELEC)=340.039 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=7.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2594.807 E(kin)=7314.636 temperature=496.747 | | Etotal =-9909.443 grad(E)=35.208 E(BOND)=2232.169 E(ANGL)=1977.395 | | E(DIHE)=1464.810 E(IMPR)=163.986 E(VDW )=418.473 E(ELEC)=-16219.238 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=37.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.105 E(kin)=7367.659 temperature=500.347 | | Etotal =-9947.763 grad(E)=34.856 E(BOND)=2238.964 E(ANGL)=1975.932 | | E(DIHE)=1452.613 E(IMPR)=163.121 E(VDW )=475.811 E(ELEC)=-16317.308 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=49.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.697 E(kin)=34.823 temperature=2.365 | | Etotal =38.538 grad(E)=0.278 E(BOND)=37.410 E(ANGL)=29.515 | | E(DIHE)=6.482 E(IMPR)=8.150 E(VDW )=42.972 E(ELEC)=62.799 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=9.447 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2070.442 E(kin)=7371.009 temperature=500.575 | | Etotal =-9441.451 grad(E)=35.343 E(BOND)=2299.238 E(ANGL)=2041.124 | | E(DIHE)=1536.201 E(IMPR)=172.430 E(VDW )=606.990 E(ELEC)=-16155.056 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=43.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=549.792 E(kin)=51.894 temperature=3.524 | | Etotal =544.924 grad(E)=0.656 E(BOND)=83.254 E(ANGL)=52.631 | | E(DIHE)=85.460 E(IMPR)=11.110 E(VDW )=117.886 E(ELEC)=335.731 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=7.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2423.576 E(kin)=7306.944 temperature=496.224 | | Etotal =-9730.521 grad(E)=35.485 E(BOND)=2290.240 E(ANGL)=2099.065 | | E(DIHE)=1492.242 E(IMPR)=182.356 E(VDW )=456.550 E(ELEC)=-16296.291 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=34.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.048 E(kin)=7341.413 temperature=498.565 | | Etotal =-9851.460 grad(E)=34.948 E(BOND)=2239.168 E(ANGL)=2019.723 | | E(DIHE)=1474.176 E(IMPR)=179.892 E(VDW )=430.552 E(ELEC)=-16246.672 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=38.010 | | 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)=53.101 E(kin)=45.961 temperature=3.121 | | Etotal =68.767 grad(E)=0.296 E(BOND)=33.996 E(ANGL)=61.726 | | E(DIHE)=9.235 E(IMPR)=6.670 E(VDW )=27.721 E(ELEC)=28.127 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=5.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2085.095 E(kin)=7370.023 temperature=500.508 | | Etotal =-9455.118 grad(E)=35.330 E(BOND)=2297.236 E(ANGL)=2040.411 | | E(DIHE)=1534.134 E(IMPR)=172.679 E(VDW )=601.109 E(ELEC)=-16158.110 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=42.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=546.366 E(kin)=51.979 temperature=3.530 | | Etotal =540.943 grad(E)=0.651 E(BOND)=82.795 E(ANGL)=53.098 | | E(DIHE)=84.774 E(IMPR)=11.072 E(VDW )=120.260 E(ELEC)=330.538 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=7.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2619.250 E(kin)=7341.153 temperature=498.547 | | Etotal =-9960.403 grad(E)=35.043 E(BOND)=2240.621 E(ANGL)=2098.215 | | E(DIHE)=1439.008 E(IMPR)=166.989 E(VDW )=495.429 E(ELEC)=-16447.878 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=40.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.683 E(kin)=7387.413 temperature=501.689 | | Etotal =-9929.097 grad(E)=34.955 E(BOND)=2243.183 E(ANGL)=2046.097 | | E(DIHE)=1459.964 E(IMPR)=176.461 E(VDW )=486.165 E(ELEC)=-16402.503 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=46.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.690 E(kin)=44.078 temperature=2.993 | | Etotal =58.365 grad(E)=0.387 E(BOND)=34.598 E(ANGL)=35.655 | | E(DIHE)=18.255 E(IMPR)=6.433 E(VDW )=23.260 E(ELEC)=50.303 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=4.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2099.824 E(kin)=7370.584 temperature=500.546 | | Etotal =-9470.408 grad(E)=35.318 E(BOND)=2295.492 E(ANGL)=2040.595 | | E(DIHE)=1531.741 E(IMPR)=172.801 E(VDW )=597.401 E(ELEC)=-16165.994 | | E(HARM)=0.000 E(CDIH)=14.497 E(NCS )=0.000 E(NOE )=43.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=543.581 E(kin)=51.834 temperature=3.520 | | Etotal =538.797 grad(E)=0.648 E(BOND)=82.242 E(ANGL)=52.635 | | E(DIHE)=84.483 E(IMPR)=10.974 E(VDW )=120.108 E(ELEC)=328.142 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=7.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2467.792 E(kin)=7392.766 temperature=502.053 | | Etotal =-9860.558 grad(E)=35.261 E(BOND)=2230.088 E(ANGL)=2063.870 | | E(DIHE)=1465.488 E(IMPR)=172.227 E(VDW )=428.759 E(ELEC)=-16286.419 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=51.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.740 E(kin)=7345.996 temperature=498.876 | | Etotal =-9857.736 grad(E)=35.030 E(BOND)=2248.303 E(ANGL)=2053.158 | | E(DIHE)=1460.612 E(IMPR)=167.969 E(VDW )=469.907 E(ELEC)=-16312.334 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=41.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.403 E(kin)=47.971 temperature=3.258 | | Etotal =67.279 grad(E)=0.333 E(BOND)=32.102 E(ANGL)=40.669 | | E(DIHE)=10.659 E(IMPR)=3.629 E(VDW )=23.720 E(ELEC)=41.501 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=5.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2112.696 E(kin)=7369.816 temperature=500.494 | | Etotal =-9482.512 grad(E)=35.309 E(BOND)=2294.018 E(ANGL)=2040.987 | | E(DIHE)=1529.518 E(IMPR)=172.650 E(VDW )=593.417 E(ELEC)=-16170.567 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=42.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=539.912 E(kin)=51.895 temperature=3.524 | | Etotal =534.709 grad(E)=0.642 E(BOND)=81.560 E(ANGL)=52.349 | | E(DIHE)=84.089 E(IMPR)=10.853 E(VDW )=120.353 E(ELEC)=324.059 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2599.635 E(kin)=7340.675 temperature=498.515 | | Etotal =-9940.309 grad(E)=35.032 E(BOND)=2301.199 E(ANGL)=1966.670 | | E(DIHE)=1496.125 E(IMPR)=158.990 E(VDW )=455.523 E(ELEC)=-16363.675 | | E(HARM)=0.000 E(CDIH)=15.574 E(NCS )=0.000 E(NOE )=29.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.500 E(kin)=7377.015 temperature=500.983 | | Etotal =-9941.515 grad(E)=35.016 E(BOND)=2234.878 E(ANGL)=2011.954 | | E(DIHE)=1485.752 E(IMPR)=162.693 E(VDW )=441.114 E(ELEC)=-16337.531 | | E(HARM)=0.000 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=43.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.147 E(kin)=46.211 temperature=3.138 | | Etotal =58.978 grad(E)=0.258 E(BOND)=36.827 E(ANGL)=42.104 | | E(DIHE)=9.802 E(IMPR)=9.554 E(VDW )=27.005 E(ELEC)=31.985 | | E(HARM)=0.000 E(CDIH)=4.629 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2126.387 E(kin)=7370.034 temperature=500.509 | | Etotal =-9496.421 grad(E)=35.300 E(BOND)=2292.226 E(ANGL)=2040.107 | | E(DIHE)=1528.192 E(IMPR)=172.348 E(VDW )=588.802 E(ELEC)=-16175.626 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=43.012 | | 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 1650 steps ----------------------- | E(kin)+E(total)=537.345 E(kin)=51.746 temperature=3.514 | | Etotal =532.490 grad(E)=0.636 E(BOND)=81.205 E(ANGL)=52.305 | | E(DIHE)=83.162 E(IMPR)=10.949 E(VDW )=121.448 E(ELEC)=320.440 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2610.732 E(kin)=7405.178 temperature=502.895 | | Etotal =-10015.910 grad(E)=34.552 E(BOND)=2217.066 E(ANGL)=1931.407 | | E(DIHE)=1508.490 E(IMPR)=152.544 E(VDW )=382.098 E(ELEC)=-16265.821 | | E(HARM)=0.000 E(CDIH)=24.243 E(NCS )=0.000 E(NOE )=34.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.601 E(kin)=7363.821 temperature=500.087 | | Etotal =-9967.423 grad(E)=34.976 E(BOND)=2225.736 E(ANGL)=1960.580 | | E(DIHE)=1495.029 E(IMPR)=151.886 E(VDW )=419.947 E(ELEC)=-16279.149 | | E(HARM)=0.000 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.778 E(kin)=33.540 temperature=2.278 | | Etotal =37.034 grad(E)=0.285 E(BOND)=27.456 E(ANGL)=30.782 | | E(DIHE)=9.833 E(IMPR)=4.313 E(VDW )=26.983 E(ELEC)=39.740 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2140.423 E(kin)=7369.851 temperature=500.496 | | Etotal =-9510.274 grad(E)=35.291 E(BOND)=2290.270 E(ANGL)=2037.768 | | E(DIHE)=1527.217 E(IMPR)=171.746 E(VDW )=583.835 E(ELEC)=-16178.671 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=43.045 | | 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 1700 steps ----------------------- | E(kin)+E(total)=535.495 E(kin)=51.314 temperature=3.485 | | Etotal =530.641 grad(E)=0.631 E(BOND)=80.924 E(ANGL)=53.514 | | E(DIHE)=82.139 E(IMPR)=11.352 E(VDW )=123.090 E(ELEC)=316.250 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=7.332 | | 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 602876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2528.660 E(kin)=7380.300 temperature=501.206 | | Etotal =-9908.960 grad(E)=35.089 E(BOND)=2330.929 E(ANGL)=1963.591 | | E(DIHE)=1460.003 E(IMPR)=170.708 E(VDW )=458.933 E(ELEC)=-16340.526 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=34.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.941 E(kin)=7352.919 temperature=499.346 | | Etotal =-9912.860 grad(E)=35.017 E(BOND)=2236.083 E(ANGL)=1970.260 | | E(DIHE)=1489.403 E(IMPR)=163.313 E(VDW )=469.589 E(ELEC)=-16291.086 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=35.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.447 E(kin)=37.881 temperature=2.573 | | Etotal =38.614 grad(E)=0.220 E(BOND)=38.781 E(ANGL)=32.655 | | E(DIHE)=10.929 E(IMPR)=6.393 E(VDW )=28.466 E(ELEC)=26.206 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2152.409 E(kin)=7369.367 temperature=500.463 | | Etotal =-9521.777 grad(E)=35.283 E(BOND)=2288.722 E(ANGL)=2035.839 | | E(DIHE)=1526.136 E(IMPR)=171.505 E(VDW )=580.571 E(ELEC)=-16181.883 | | E(HARM)=0.000 E(CDIH)=14.492 E(NCS )=0.000 E(NOE )=42.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=532.410 E(kin)=51.057 temperature=3.467 | | Etotal =527.329 grad(E)=0.624 E(BOND)=80.536 E(ANGL)=54.212 | | E(DIHE)=81.223 E(IMPR)=11.328 E(VDW )=122.897 E(ELEC)=312.293 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2538.923 E(kin)=7379.790 temperature=501.171 | | Etotal =-9918.713 grad(E)=34.851 E(BOND)=2210.678 E(ANGL)=2037.333 | | E(DIHE)=1460.459 E(IMPR)=169.724 E(VDW )=528.929 E(ELEC)=-16383.743 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.385 E(kin)=7362.946 temperature=500.027 | | Etotal =-9929.330 grad(E)=35.003 E(BOND)=2239.492 E(ANGL)=2024.580 | | E(DIHE)=1464.484 E(IMPR)=167.112 E(VDW )=497.676 E(ELEC)=-16379.924 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=45.201 | | 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)=14.028 E(kin)=38.448 temperature=2.611 | | Etotal =38.419 grad(E)=0.217 E(BOND)=33.800 E(ANGL)=29.940 | | E(DIHE)=6.169 E(IMPR)=7.369 E(VDW )=19.186 E(ELEC)=36.073 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2163.909 E(kin)=7369.189 temperature=500.451 | | Etotal =-9533.098 grad(E)=35.275 E(BOND)=2287.354 E(ANGL)=2035.527 | | E(DIHE)=1524.424 E(IMPR)=171.383 E(VDW )=578.268 E(ELEC)=-16187.384 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=42.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=529.358 E(kin)=50.760 temperature=3.447 | | Etotal =524.288 grad(E)=0.618 E(BOND)=80.019 E(ANGL)=53.718 | | E(DIHE)=80.732 E(IMPR)=11.260 E(VDW )=121.983 E(ELEC)=309.699 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.378 | | 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 602490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2510.236 E(kin)=7377.029 temperature=500.984 | | Etotal =-9887.265 grad(E)=34.857 E(BOND)=2282.339 E(ANGL)=1899.818 | | E(DIHE)=1495.341 E(IMPR)=151.213 E(VDW )=461.586 E(ELEC)=-16218.971 | | E(HARM)=0.000 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=31.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.996 E(kin)=7358.943 temperature=499.756 | | Etotal =-9869.939 grad(E)=35.082 E(BOND)=2255.938 E(ANGL)=1997.140 | | E(DIHE)=1479.442 E(IMPR)=155.342 E(VDW )=478.555 E(ELEC)=-16286.510 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=37.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.448 E(kin)=36.590 temperature=2.485 | | Etotal =38.660 grad(E)=0.243 E(BOND)=39.457 E(ANGL)=37.125 | | E(DIHE)=12.577 E(IMPR)=4.808 E(VDW )=25.639 E(ELEC)=48.379 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=6.058 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2173.289 E(kin)=7368.912 temperature=500.433 | | Etotal =-9542.201 grad(E)=35.270 E(BOND)=2286.505 E(ANGL)=2034.489 | | E(DIHE)=1523.208 E(IMPR)=170.950 E(VDW )=575.573 E(ELEC)=-16190.063 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=42.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=525.189 E(kin)=50.457 temperature=3.427 | | Etotal =520.070 grad(E)=0.612 E(BOND)=79.360 E(ANGL)=53.699 | | E(DIHE)=79.993 E(IMPR)=11.435 E(VDW )=121.478 E(ELEC)=306.011 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=7.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2503.413 E(kin)=7283.964 temperature=494.664 | | Etotal =-9787.378 grad(E)=35.419 E(BOND)=2239.392 E(ANGL)=2083.361 | | E(DIHE)=1481.473 E(IMPR)=167.257 E(VDW )=420.139 E(ELEC)=-16222.075 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=33.422 | | 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)=-2507.350 E(kin)=7361.631 temperature=499.938 | | Etotal =-9868.981 grad(E)=35.015 E(BOND)=2245.921 E(ANGL)=2006.201 | | E(DIHE)=1493.478 E(IMPR)=158.282 E(VDW )=405.044 E(ELEC)=-16226.233 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=34.963 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.120 E(kin)=53.081 temperature=3.605 | | Etotal =61.274 grad(E)=0.303 E(BOND)=40.427 E(ANGL)=44.188 | | E(DIHE)=13.206 E(IMPR)=4.712 E(VDW )=40.518 E(ELEC)=69.735 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2182.081 E(kin)=7368.720 temperature=500.420 | | Etotal =-9550.801 grad(E)=35.263 E(BOND)=2285.437 E(ANGL)=2033.745 | | E(DIHE)=1522.426 E(IMPR)=170.616 E(VDW )=571.086 E(ELEC)=-16191.015 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=42.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=521.017 E(kin)=50.541 temperature=3.432 | | Etotal =515.936 grad(E)=0.607 E(BOND)=78.851 E(ANGL)=53.662 | | E(DIHE)=79.106 E(IMPR)=11.489 E(VDW )=123.113 E(ELEC)=302.225 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=7.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2503.666 E(kin)=7237.200 temperature=491.488 | | Etotal =-9740.866 grad(E)=35.468 E(BOND)=2294.672 E(ANGL)=2094.248 | | E(DIHE)=1474.021 E(IMPR)=154.400 E(VDW )=482.632 E(ELEC)=-16287.295 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=33.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.075 E(kin)=7361.369 temperature=499.920 | | Etotal =-9916.443 grad(E)=34.868 E(BOND)=2233.544 E(ANGL)=2035.050 | | E(DIHE)=1463.105 E(IMPR)=166.990 E(VDW )=455.270 E(ELEC)=-16317.689 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=33.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.148 E(kin)=55.906 temperature=3.797 | | Etotal =66.604 grad(E)=0.356 E(BOND)=42.616 E(ANGL)=39.880 | | E(DIHE)=8.857 E(IMPR)=6.548 E(VDW )=31.703 E(ELEC)=49.525 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2191.644 E(kin)=7368.532 temperature=500.407 | | Etotal =-9560.176 grad(E)=35.253 E(BOND)=2284.107 E(ANGL)=2033.778 | | E(DIHE)=1520.905 E(IMPR)=170.523 E(VDW )=568.116 E(ELEC)=-16194.263 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=42.307 | | 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 1950 steps ----------------------- | E(kin)+E(total)=517.698 E(kin)=50.699 temperature=3.443 | | Etotal =512.658 grad(E)=0.605 E(BOND)=78.562 E(ANGL)=53.354 | | E(DIHE)=78.659 E(IMPR)=11.404 E(VDW )=123.001 E(ELEC)=299.102 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=7.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2534.470 E(kin)=7330.397 temperature=497.817 | | Etotal =-9864.867 grad(E)=35.396 E(BOND)=2238.883 E(ANGL)=2009.954 | | E(DIHE)=1485.406 E(IMPR)=152.068 E(VDW )=450.838 E(ELEC)=-16257.583 | | E(HARM)=0.000 E(CDIH)=16.570 E(NCS )=0.000 E(NOE )=38.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.845 E(kin)=7369.113 temperature=500.446 | | Etotal =-9925.958 grad(E)=34.859 E(BOND)=2229.149 E(ANGL)=1989.100 | | E(DIHE)=1484.489 E(IMPR)=158.749 E(VDW )=490.780 E(ELEC)=-16327.799 | | E(HARM)=0.000 E(CDIH)=14.714 E(NCS )=0.000 E(NOE )=34.860 | | 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)=48.541 E(kin)=50.160 temperature=3.406 | | Etotal =63.100 grad(E)=0.337 E(BOND)=44.134 E(ANGL)=34.152 | | E(DIHE)=7.133 E(IMPR)=5.496 E(VDW )=23.966 E(ELEC)=56.877 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=6.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2200.774 E(kin)=7368.546 temperature=500.408 | | Etotal =-9569.321 grad(E)=35.243 E(BOND)=2282.733 E(ANGL)=2032.661 | | E(DIHE)=1519.994 E(IMPR)=170.229 E(VDW )=566.183 E(ELEC)=-16197.602 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=42.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=514.413 E(kin)=50.686 temperature=3.442 | | Etotal =509.518 grad(E)=0.603 E(BOND)=78.358 E(ANGL)=53.416 | | E(DIHE)=77.885 E(IMPR)=11.443 E(VDW )=122.111 E(ELEC)=296.211 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4940 SELRPN: 0 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.02500 0.04246 -0.04309 ang. mom. [amu A/ps] :-106155.01810 14497.05035 215453.21456 kin. ener. [Kcal/mol] : 1.26474 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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 12349 exclusions, 4145 interactions(1-4) and 8204 GB exclusions NBONDS: found 597475 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)=-1375.292 E(kin)=7429.626 temperature=504.556 | | Etotal =-8804.918 grad(E)=34.920 E(BOND)=2198.005 E(ANGL)=2059.684 | | E(DIHE)=2475.676 E(IMPR)=212.896 E(VDW )=450.838 E(ELEC)=-16257.583 | | E(HARM)=0.000 E(CDIH)=16.570 E(NCS )=0.000 E(NOE )=38.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1697.155 E(kin)=7292.424 temperature=495.238 | | Etotal =-8989.579 grad(E)=35.244 E(BOND)=2279.293 E(ANGL)=2018.432 | | E(DIHE)=2295.521 E(IMPR)=195.568 E(VDW )=493.090 E(ELEC)=-16323.121 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=38.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.161 E(kin)=7400.513 temperature=502.579 | | Etotal =-8911.673 grad(E)=35.221 E(BOND)=2276.820 E(ANGL)=2060.766 | | E(DIHE)=2349.383 E(IMPR)=195.563 E(VDW )=489.893 E(ELEC)=-16338.399 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=41.047 | | 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 50 steps ----------------------- | E(kin)+E(total)=115.650 E(kin)=64.887 temperature=4.407 | | Etotal =135.219 grad(E)=0.425 E(BOND)=45.830 E(ANGL)=49.295 | | E(DIHE)=43.404 E(IMPR)=15.045 E(VDW )=9.651 E(ELEC)=37.920 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=4.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1568.255 E(kin)=7335.382 temperature=498.155 | | Etotal =-8903.637 grad(E)=35.617 E(BOND)=2260.606 E(ANGL)=2068.694 | | E(DIHE)=2348.838 E(IMPR)=189.376 E(VDW )=451.689 E(ELEC)=-16276.695 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=34.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1634.265 E(kin)=7349.785 temperature=499.134 | | Etotal =-8984.050 grad(E)=34.991 E(BOND)=2251.891 E(ANGL)=2022.567 | | E(DIHE)=2315.306 E(IMPR)=194.166 E(VDW )=469.647 E(ELEC)=-16295.855 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.484 E(kin)=55.706 temperature=3.783 | | Etotal =75.015 grad(E)=0.405 E(BOND)=44.146 E(ANGL)=41.002 | | E(DIHE)=19.399 E(IMPR)=5.984 E(VDW )=20.654 E(ELEC)=44.938 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=7.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1572.713 E(kin)=7375.149 temperature=500.856 | | Etotal =-8947.862 grad(E)=35.106 E(BOND)=2264.355 E(ANGL)=2041.666 | | E(DIHE)=2332.345 E(IMPR)=194.864 E(VDW )=479.770 E(ELEC)=-16317.127 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=42.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.634 E(kin)=65.575 temperature=4.453 | | Etotal =115.175 grad(E)=0.431 E(BOND)=46.690 E(ANGL)=49.197 | | E(DIHE)=37.689 E(IMPR)=11.470 E(VDW )=19.035 E(ELEC)=46.703 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1630.262 E(kin)=7255.925 temperature=492.759 | | Etotal =-8886.187 grad(E)=35.391 E(BOND)=2294.663 E(ANGL)=2080.558 | | E(DIHE)=2328.338 E(IMPR)=184.821 E(VDW )=425.236 E(ELEC)=-16269.418 | | E(HARM)=0.000 E(CDIH)=21.452 E(NCS )=0.000 E(NOE )=48.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.607 E(kin)=7367.101 temperature=500.310 | | Etotal =-9013.707 grad(E)=35.004 E(BOND)=2255.634 E(ANGL)=2050.869 | | E(DIHE)=2320.210 E(IMPR)=183.233 E(VDW )=406.610 E(ELEC)=-16289.970 | | E(HARM)=0.000 E(CDIH)=15.413 E(NCS )=0.000 E(NOE )=44.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.153 E(kin)=49.571 temperature=3.366 | | Etotal =53.984 grad(E)=0.421 E(BOND)=33.777 E(ANGL)=34.402 | | E(DIHE)=17.175 E(IMPR)=9.387 E(VDW )=28.232 E(ELEC)=43.098 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1597.344 E(kin)=7372.466 temperature=500.674 | | Etotal =-8969.810 grad(E)=35.072 E(BOND)=2261.448 E(ANGL)=2044.734 | | E(DIHE)=2328.300 E(IMPR)=190.987 E(VDW )=455.383 E(ELEC)=-16308.075 | | E(HARM)=0.000 E(CDIH)=14.261 E(NCS )=0.000 E(NOE )=43.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.769 E(kin)=60.829 temperature=4.131 | | Etotal =103.819 grad(E)=0.430 E(BOND)=43.018 E(ANGL)=45.021 | | E(DIHE)=32.833 E(IMPR)=12.130 E(VDW )=41.191 E(ELEC)=47.298 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=6.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1687.584 E(kin)=7418.899 temperature=503.827 | | Etotal =-9106.483 grad(E)=35.218 E(BOND)=2217.284 E(ANGL)=2090.460 | | E(DIHE)=2336.934 E(IMPR)=208.502 E(VDW )=401.330 E(ELEC)=-16407.008 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=37.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1662.771 E(kin)=7373.197 temperature=500.724 | | Etotal =-9035.967 grad(E)=35.087 E(BOND)=2259.218 E(ANGL)=2025.826 | | E(DIHE)=2333.691 E(IMPR)=190.389 E(VDW )=410.916 E(ELEC)=-16313.131 | | E(HARM)=0.000 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=41.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.978 E(kin)=52.490 temperature=3.565 | | Etotal =66.154 grad(E)=0.202 E(BOND)=33.202 E(ANGL)=26.975 | | E(DIHE)=11.378 E(IMPR)=9.948 E(VDW )=28.206 E(ELEC)=34.527 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1613.701 E(kin)=7372.649 temperature=500.686 | | Etotal =-8986.349 grad(E)=35.076 E(BOND)=2260.890 E(ANGL)=2040.007 | | E(DIHE)=2329.647 E(IMPR)=190.838 E(VDW )=444.267 E(ELEC)=-16309.339 | | E(HARM)=0.000 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=42.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.791 E(kin)=58.856 temperature=3.997 | | Etotal =99.993 grad(E)=0.386 E(BOND)=40.797 E(ANGL)=42.061 | | E(DIHE)=29.092 E(IMPR)=11.626 E(VDW )=42.920 E(ELEC)=44.505 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.03910 -0.00719 -0.03424 ang. mom. [amu A/ps] :-178459.24478 9377.54843 -81127.58379 kin. ener. [Kcal/mol] : 0.81240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-2065.009 E(kin)=6942.237 temperature=471.456 | | Etotal =-9007.246 grad(E)=34.764 E(BOND)=2178.544 E(ANGL)=2145.037 | | E(DIHE)=2336.934 E(IMPR)=291.903 E(VDW )=401.330 E(ELEC)=-16407.008 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=37.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2374.383 E(kin)=6885.595 temperature=467.610 | | Etotal =-9259.978 grad(E)=35.219 E(BOND)=2329.297 E(ANGL)=1960.168 | | E(DIHE)=2296.340 E(IMPR)=223.560 E(VDW )=430.205 E(ELEC)=-16548.632 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=36.729 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.842 E(kin)=7032.979 temperature=477.619 | | Etotal =-9239.822 grad(E)=34.540 E(BOND)=2260.640 E(ANGL)=1943.565 | | E(DIHE)=2311.862 E(IMPR)=242.865 E(VDW )=437.565 E(ELEC)=-16488.606 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=39.075 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.151 E(kin)=68.592 temperature=4.658 | | Etotal =140.529 grad(E)=0.453 E(BOND)=51.392 E(ANGL)=60.814 | | E(DIHE)=14.524 E(IMPR)=17.162 E(VDW )=26.509 E(ELEC)=49.470 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2252.829 E(kin)=7068.953 temperature=480.062 | | Etotal =-9321.782 grad(E)=34.183 E(BOND)=2179.655 E(ANGL)=1855.039 | | E(DIHE)=2316.003 E(IMPR)=232.354 E(VDW )=426.389 E(ELEC)=-16380.855 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=39.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.044 E(kin)=6982.070 temperature=474.162 | | Etotal =-9263.114 grad(E)=34.537 E(BOND)=2253.338 E(ANGL)=1896.482 | | E(DIHE)=2318.798 E(IMPR)=218.440 E(VDW )=423.714 E(ELEC)=-16425.405 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=38.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.910 E(kin)=65.628 temperature=4.457 | | Etotal =67.307 grad(E)=0.387 E(BOND)=49.990 E(ANGL)=37.995 | | E(DIHE)=11.828 E(IMPR)=5.789 E(VDW )=25.299 E(ELEC)=50.091 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2243.943 E(kin)=7007.525 temperature=475.890 | | Etotal =-9251.468 grad(E)=34.538 E(BOND)=2256.989 E(ANGL)=1920.024 | | E(DIHE)=2315.330 E(IMPR)=230.653 E(VDW )=430.640 E(ELEC)=-16457.006 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=38.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.396 E(kin)=71.790 temperature=4.875 | | Etotal =110.792 grad(E)=0.421 E(BOND)=50.827 E(ANGL)=55.903 | | E(DIHE)=13.691 E(IMPR)=17.696 E(VDW )=26.820 E(ELEC)=58.964 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2361.261 E(kin)=7050.686 temperature=478.821 | | Etotal =-9411.946 grad(E)=34.085 E(BOND)=2274.838 E(ANGL)=1878.394 | | E(DIHE)=2287.836 E(IMPR)=237.141 E(VDW )=432.079 E(ELEC)=-16564.572 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=33.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2274.744 E(kin)=7007.749 temperature=475.905 | | Etotal =-9282.492 grad(E)=34.491 E(BOND)=2251.041 E(ANGL)=1891.337 | | E(DIHE)=2294.360 E(IMPR)=221.361 E(VDW )=451.850 E(ELEC)=-16444.739 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=40.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.321 E(kin)=53.980 temperature=3.666 | | Etotal =69.063 grad(E)=0.350 E(BOND)=46.452 E(ANGL)=35.246 | | E(DIHE)=9.410 E(IMPR)=7.995 E(VDW )=19.217 E(ELEC)=46.584 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2254.210 E(kin)=7007.599 temperature=475.895 | | Etotal =-9261.809 grad(E)=34.523 E(BOND)=2255.006 E(ANGL)=1910.462 | | E(DIHE)=2308.340 E(IMPR)=227.555 E(VDW )=437.710 E(ELEC)=-16452.917 | | E(HARM)=0.000 E(CDIH)=12.723 E(NCS )=0.000 E(NOE )=39.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.405 E(kin)=66.387 temperature=4.508 | | Etotal =99.935 grad(E)=0.400 E(BOND)=49.491 E(ANGL)=51.773 | | E(DIHE)=15.881 E(IMPR)=15.788 E(VDW )=26.507 E(ELEC)=55.449 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2379.843 E(kin)=7044.426 temperature=478.396 | | Etotal =-9424.269 grad(E)=33.933 E(BOND)=2230.961 E(ANGL)=1837.764 | | E(DIHE)=2307.812 E(IMPR)=220.018 E(VDW )=478.817 E(ELEC)=-16561.942 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=50.325 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2413.221 E(kin)=6996.422 temperature=475.136 | | Etotal =-9409.643 grad(E)=34.256 E(BOND)=2231.649 E(ANGL)=1895.879 | | E(DIHE)=2304.207 E(IMPR)=220.446 E(VDW )=434.368 E(ELEC)=-16552.059 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=44.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.688 E(kin)=56.996 temperature=3.871 | | Etotal =62.353 grad(E)=0.461 E(BOND)=39.697 E(ANGL)=44.266 | | E(DIHE)=11.723 E(IMPR)=5.230 E(VDW )=21.928 E(ELEC)=29.984 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=5.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2293.963 E(kin)=7004.805 temperature=475.706 | | Etotal =-9298.768 grad(E)=34.456 E(BOND)=2249.167 E(ANGL)=1906.816 | | E(DIHE)=2307.307 E(IMPR)=225.778 E(VDW )=436.874 E(ELEC)=-16477.702 | | E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=40.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.369 E(kin)=64.350 temperature=4.370 | | Etotal =112.072 grad(E)=0.431 E(BOND)=48.304 E(ANGL)=50.399 | | E(DIHE)=15.057 E(IMPR)=14.257 E(VDW )=25.481 E(ELEC)=66.134 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=6.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.01980 0.01553 0.06742 ang. mom. [amu A/ps] : -61873.41443 289260.21500 -20226.12832 kin. ener. [Kcal/mol] : 1.52849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-2636.790 E(kin)=6692.712 temperature=454.511 | | Etotal =-9329.502 grad(E)=33.507 E(BOND)=2191.513 E(ANGL)=1883.972 | | E(DIHE)=2307.812 E(IMPR)=308.025 E(VDW )=478.817 E(ELEC)=-16561.942 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=50.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3094.914 E(kin)=6615.318 temperature=449.255 | | Etotal =-9710.232 grad(E)=33.348 E(BOND)=2160.221 E(ANGL)=1782.292 | | E(DIHE)=2274.859 E(IMPR)=275.230 E(VDW )=430.099 E(ELEC)=-16673.576 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=28.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2931.591 E(kin)=6681.978 temperature=453.782 | | Etotal =-9613.569 grad(E)=33.426 E(BOND)=2150.876 E(ANGL)=1819.129 | | E(DIHE)=2288.908 E(IMPR)=277.408 E(VDW )=431.030 E(ELEC)=-16634.050 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=41.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.293 E(kin)=47.337 temperature=3.215 | | Etotal =121.221 grad(E)=0.299 E(BOND)=40.920 E(ANGL)=33.456 | | E(DIHE)=12.294 E(IMPR)=8.899 E(VDW )=14.860 E(ELEC)=66.235 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=7.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3066.306 E(kin)=6631.106 temperature=450.327 | | Etotal =-9697.412 grad(E)=33.069 E(BOND)=2121.553 E(ANGL)=1841.607 | | E(DIHE)=2310.635 E(IMPR)=254.471 E(VDW )=403.103 E(ELEC)=-16671.117 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=29.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3098.303 E(kin)=6622.359 temperature=449.733 | | Etotal =-9720.662 grad(E)=33.220 E(BOND)=2121.751 E(ANGL)=1792.414 | | E(DIHE)=2306.053 E(IMPR)=254.118 E(VDW )=403.443 E(ELEC)=-16651.858 | | E(HARM)=0.000 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=40.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.083 E(kin)=33.144 temperature=2.251 | | Etotal =37.685 grad(E)=0.271 E(BOND)=33.417 E(ANGL)=37.919 | | E(DIHE)=14.028 E(IMPR)=4.797 E(VDW )=13.738 E(ELEC)=29.697 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3014.947 E(kin)=6652.168 temperature=451.758 | | Etotal =-9667.115 grad(E)=33.323 E(BOND)=2136.314 E(ANGL)=1805.771 | | E(DIHE)=2297.480 E(IMPR)=265.763 E(VDW )=417.237 E(ELEC)=-16642.954 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=40.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.076 E(kin)=50.579 temperature=3.435 | | Etotal =104.521 grad(E)=0.303 E(BOND)=40.095 E(ANGL)=38.170 | | E(DIHE)=15.731 E(IMPR)=13.664 E(VDW )=19.876 E(ELEC)=52.094 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3098.540 E(kin)=6589.286 temperature=447.487 | | Etotal =-9687.825 grad(E)=33.511 E(BOND)=2151.038 E(ANGL)=1778.403 | | E(DIHE)=2298.406 E(IMPR)=260.582 E(VDW )=501.236 E(ELEC)=-16730.639 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=40.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3102.245 E(kin)=6630.610 temperature=450.293 | | Etotal =-9732.855 grad(E)=33.218 E(BOND)=2117.471 E(ANGL)=1790.204 | | E(DIHE)=2294.114 E(IMPR)=245.498 E(VDW )=467.883 E(ELEC)=-16701.916 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=40.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.551 E(kin)=36.859 temperature=2.503 | | Etotal =36.947 grad(E)=0.281 E(BOND)=36.541 E(ANGL)=27.087 | | E(DIHE)=8.649 E(IMPR)=11.752 E(VDW )=42.891 E(ELEC)=25.162 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3044.046 E(kin)=6644.982 temperature=451.270 | | Etotal =-9689.029 grad(E)=33.288 E(BOND)=2130.033 E(ANGL)=1800.582 | | E(DIHE)=2296.358 E(IMPR)=259.008 E(VDW )=434.119 E(ELEC)=-16662.608 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=40.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.774 E(kin)=47.557 temperature=3.230 | | Etotal =93.266 grad(E)=0.300 E(BOND)=39.947 E(ANGL)=35.633 | | E(DIHE)=13.872 E(IMPR)=16.179 E(VDW )=38.034 E(ELEC)=52.847 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3150.986 E(kin)=6623.379 temperature=449.802 | | Etotal =-9774.365 grad(E)=33.125 E(BOND)=2102.848 E(ANGL)=1816.688 | | E(DIHE)=2292.027 E(IMPR)=252.481 E(VDW )=549.007 E(ELEC)=-16843.284 | | E(HARM)=0.000 E(CDIH)=21.156 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3139.912 E(kin)=6632.942 temperature=450.452 | | Etotal =-9772.855 grad(E)=33.124 E(BOND)=2113.710 E(ANGL)=1783.725 | | E(DIHE)=2306.587 E(IMPR)=253.017 E(VDW )=526.612 E(ELEC)=-16807.506 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=38.043 | | 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)=22.371 E(kin)=30.986 temperature=2.104 | | Etotal =32.949 grad(E)=0.151 E(BOND)=30.659 E(ANGL)=24.571 | | E(DIHE)=6.477 E(IMPR)=8.915 E(VDW )=12.969 E(ELEC)=36.710 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3068.013 E(kin)=6641.972 temperature=451.065 | | Etotal =-9709.985 grad(E)=33.247 E(BOND)=2125.952 E(ANGL)=1796.368 | | E(DIHE)=2298.915 E(IMPR)=257.510 E(VDW )=457.242 E(ELEC)=-16698.833 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=40.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.091 E(kin)=44.311 temperature=3.009 | | Etotal =90.071 grad(E)=0.280 E(BOND)=38.494 E(ANGL)=34.008 | | E(DIHE)=13.207 E(IMPR)=14.931 E(VDW )=52.260 E(ELEC)=79.800 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.05925 -0.03711 -0.01755 ang. mom. [amu A/ps] : 92271.61154 2701.98601 -22287.84905 kin. ener. [Kcal/mol] : 1.53369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-3434.102 E(kin)=6219.142 temperature=422.350 | | Etotal =-9653.244 grad(E)=32.858 E(BOND)=2069.744 E(ANGL)=1869.921 | | E(DIHE)=2292.027 E(IMPR)=353.473 E(VDW )=549.007 E(ELEC)=-16843.284 | | E(HARM)=0.000 E(CDIH)=21.156 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3785.144 E(kin)=6302.613 temperature=428.019 | | Etotal =-10087.757 grad(E)=32.105 E(BOND)=2062.055 E(ANGL)=1673.204 | | E(DIHE)=2293.572 E(IMPR)=281.288 E(VDW )=495.873 E(ELEC)=-16943.919 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=37.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3643.734 E(kin)=6302.950 temperature=428.042 | | Etotal =-9946.684 grad(E)=32.374 E(BOND)=2060.182 E(ANGL)=1733.724 | | E(DIHE)=2287.791 E(IMPR)=296.871 E(VDW )=526.310 E(ELEC)=-16903.214 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=38.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.822 E(kin)=39.389 temperature=2.675 | | Etotal =97.042 grad(E)=0.233 E(BOND)=24.986 E(ANGL)=39.945 | | E(DIHE)=5.943 E(IMPR)=21.237 E(VDW )=34.436 E(ELEC)=55.531 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3843.334 E(kin)=6299.191 temperature=427.786 | | Etotal =-10142.526 grad(E)=31.800 E(BOND)=1988.567 E(ANGL)=1720.441 | | E(DIHE)=2303.278 E(IMPR)=270.716 E(VDW )=600.567 E(ELEC)=-17065.684 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=32.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3814.698 E(kin)=6264.088 temperature=425.403 | | Etotal =-10078.787 grad(E)=32.151 E(BOND)=2032.094 E(ANGL)=1714.548 | | E(DIHE)=2286.640 E(IMPR)=269.335 E(VDW )=550.820 E(ELEC)=-16982.506 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=40.278 | | 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)=16.253 E(kin)=33.988 temperature=2.308 | | Etotal =35.638 grad(E)=0.177 E(BOND)=29.048 E(ANGL)=25.245 | | E(DIHE)=10.832 E(IMPR)=7.198 E(VDW )=30.954 E(ELEC)=53.419 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3729.216 E(kin)=6283.519 temperature=426.722 | | Etotal =-10012.736 grad(E)=32.262 E(BOND)=2046.138 E(ANGL)=1724.136 | | E(DIHE)=2287.216 E(IMPR)=283.103 E(VDW )=538.565 E(ELEC)=-16942.860 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=39.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.650 E(kin)=41.604 temperature=2.825 | | Etotal =98.521 grad(E)=0.235 E(BOND)=30.517 E(ANGL)=34.762 | | E(DIHE)=8.755 E(IMPR)=20.999 E(VDW )=34.959 E(ELEC)=67.383 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3913.537 E(kin)=6229.622 temperature=423.062 | | Etotal =-10143.159 grad(E)=32.104 E(BOND)=2027.798 E(ANGL)=1755.408 | | E(DIHE)=2275.680 E(IMPR)=288.962 E(VDW )=559.618 E(ELEC)=-17099.456 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=40.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3895.367 E(kin)=6266.116 temperature=425.540 | | Etotal =-10161.483 grad(E)=32.094 E(BOND)=2036.953 E(ANGL)=1699.664 | | E(DIHE)=2293.636 E(IMPR)=275.309 E(VDW )=608.545 E(ELEC)=-17125.977 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=39.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.798 E(kin)=36.597 temperature=2.485 | | Etotal =38.320 grad(E)=0.209 E(BOND)=29.272 E(ANGL)=31.037 | | E(DIHE)=10.428 E(IMPR)=7.740 E(VDW )=29.912 E(ELEC)=47.094 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=2.767 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3784.600 E(kin)=6277.718 temperature=426.328 | | Etotal =-10062.318 grad(E)=32.206 E(BOND)=2043.076 E(ANGL)=1715.979 | | E(DIHE)=2289.356 E(IMPR)=280.505 E(VDW )=561.892 E(ELEC)=-17003.899 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=39.625 | | 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)=122.962 E(kin)=40.837 temperature=2.773 | | Etotal =108.982 grad(E)=0.240 E(BOND)=30.417 E(ANGL)=35.493 | | E(DIHE)=9.824 E(IMPR)=18.096 E(VDW )=46.918 E(ELEC)=105.914 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.111 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3980.518 E(kin)=6282.176 temperature=426.631 | | Etotal =-10262.694 grad(E)=32.023 E(BOND)=1993.099 E(ANGL)=1720.172 | | E(DIHE)=2296.638 E(IMPR)=264.008 E(VDW )=523.238 E(ELEC)=-17106.183 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=39.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3966.115 E(kin)=6267.433 temperature=425.630 | | Etotal =-10233.548 grad(E)=31.991 E(BOND)=2028.778 E(ANGL)=1700.183 | | E(DIHE)=2283.857 E(IMPR)=276.522 E(VDW )=573.072 E(ELEC)=-17143.791 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=38.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.628 E(kin)=36.062 temperature=2.449 | | Etotal =44.903 grad(E)=0.232 E(BOND)=30.273 E(ANGL)=26.117 | | E(DIHE)=13.807 E(IMPR)=7.546 E(VDW )=28.872 E(ELEC)=29.086 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3829.979 E(kin)=6275.147 temperature=426.154 | | Etotal =-10105.125 grad(E)=32.153 E(BOND)=2039.502 E(ANGL)=1712.030 | | E(DIHE)=2287.981 E(IMPR)=279.509 E(VDW )=564.687 E(ELEC)=-17038.872 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=39.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.547 E(kin)=39.946 temperature=2.713 | | Etotal =122.104 grad(E)=0.256 E(BOND)=31.006 E(ANGL)=34.090 | | E(DIHE)=11.212 E(IMPR)=16.211 E(VDW )=43.391 E(ELEC)=110.879 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00475 -0.00654 -0.02445 ang. mom. [amu A/ps] :-119559.22681 -40898.70472 98489.78361 kin. ener. [Kcal/mol] : 0.19577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-4204.981 E(kin)=5935.344 temperature=403.077 | | Etotal =-10140.325 grad(E)=31.836 E(BOND)=1963.184 E(ANGL)=1766.852 | | E(DIHE)=2296.638 E(IMPR)=369.611 E(VDW )=523.238 E(ELEC)=-17106.183 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=39.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4665.039 E(kin)=5914.811 temperature=401.683 | | Etotal =-10579.850 grad(E)=30.880 E(BOND)=1937.226 E(ANGL)=1686.746 | | E(DIHE)=2282.633 E(IMPR)=272.241 E(VDW )=579.983 E(ELEC)=-17380.607 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4524.697 E(kin)=5944.903 temperature=403.726 | | Etotal =-10469.601 grad(E)=31.315 E(BOND)=1932.231 E(ANGL)=1673.401 | | E(DIHE)=2293.344 E(IMPR)=303.675 E(VDW )=563.236 E(ELEC)=-17284.421 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=39.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.691 E(kin)=56.500 temperature=3.837 | | Etotal =111.011 grad(E)=0.235 E(BOND)=39.156 E(ANGL)=30.524 | | E(DIHE)=14.562 E(IMPR)=24.797 E(VDW )=31.546 E(ELEC)=78.909 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=5.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4779.404 E(kin)=5910.660 temperature=401.401 | | Etotal =-10690.064 grad(E)=30.649 E(BOND)=1883.057 E(ANGL)=1639.666 | | E(DIHE)=2288.465 E(IMPR)=258.938 E(VDW )=647.088 E(ELEC)=-17461.179 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=42.913 | | 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)=-4714.303 E(kin)=5903.988 temperature=400.948 | | Etotal =-10618.291 grad(E)=31.077 E(BOND)=1907.285 E(ANGL)=1607.440 | | E(DIHE)=2292.558 E(IMPR)=265.445 E(VDW )=601.193 E(ELEC)=-17349.088 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=46.472 | | 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)=30.910 E(kin)=37.874 temperature=2.572 | | Etotal =47.744 grad(E)=0.231 E(BOND)=34.778 E(ANGL)=29.342 | | E(DIHE)=10.520 E(IMPR)=12.358 E(VDW )=25.168 E(ELEC)=49.019 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=8.651 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4619.500 E(kin)=5924.446 temperature=402.337 | | Etotal =-10543.946 grad(E)=31.196 E(BOND)=1919.758 E(ANGL)=1640.420 | | E(DIHE)=2292.951 E(IMPR)=284.560 E(VDW )=582.214 E(ELEC)=-17316.754 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=43.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.163 E(kin)=52.267 temperature=3.550 | | Etotal =113.264 grad(E)=0.261 E(BOND)=39.076 E(ANGL)=44.543 | | E(DIHE)=12.709 E(IMPR)=27.372 E(VDW )=34.271 E(ELEC)=73.213 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4808.619 E(kin)=5863.692 temperature=398.211 | | Etotal =-10672.311 grad(E)=30.773 E(BOND)=1869.342 E(ANGL)=1634.292 | | E(DIHE)=2283.071 E(IMPR)=274.060 E(VDW )=603.947 E(ELEC)=-17385.790 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4788.265 E(kin)=5892.853 temperature=400.191 | | Etotal =-10681.117 grad(E)=30.901 E(BOND)=1900.777 E(ANGL)=1601.793 | | E(DIHE)=2285.927 E(IMPR)=270.458 E(VDW )=623.570 E(ELEC)=-17419.433 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=45.646 | | 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)=29.315 E(kin)=43.793 temperature=2.974 | | Etotal =49.326 grad(E)=0.211 E(BOND)=39.202 E(ANGL)=27.416 | | E(DIHE)=7.748 E(IMPR)=7.437 E(VDW )=29.914 E(ELEC)=31.868 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4675.755 E(kin)=5913.915 temperature=401.622 | | Etotal =-10589.670 grad(E)=31.097 E(BOND)=1913.431 E(ANGL)=1627.545 | | E(DIHE)=2290.610 E(IMPR)=279.859 E(VDW )=595.999 E(ELEC)=-17350.981 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=43.915 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.402 E(kin)=51.791 temperature=3.517 | | Etotal =116.382 grad(E)=0.282 E(BOND)=40.128 E(ANGL)=43.644 | | E(DIHE)=11.775 E(IMPR)=23.709 E(VDW )=38.227 E(ELEC)=79.087 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=7.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4747.064 E(kin)=5988.087 temperature=406.659 | | Etotal =-10735.151 grad(E)=30.745 E(BOND)=1828.843 E(ANGL)=1636.783 | | E(DIHE)=2281.003 E(IMPR)=276.816 E(VDW )=631.365 E(ELEC)=-17433.104 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=32.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4769.431 E(kin)=5886.749 temperature=399.777 | | Etotal =-10656.180 grad(E)=30.886 E(BOND)=1905.214 E(ANGL)=1615.603 | | E(DIHE)=2286.969 E(IMPR)=268.022 E(VDW )=618.897 E(ELEC)=-17400.231 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=38.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.214 E(kin)=45.875 temperature=3.115 | | Etotal =50.867 grad(E)=0.208 E(BOND)=31.942 E(ANGL)=34.714 | | E(DIHE)=11.511 E(IMPR)=7.669 E(VDW )=16.922 E(ELEC)=26.119 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4699.174 E(kin)=5907.123 temperature=401.161 | | Etotal =-10606.297 grad(E)=31.044 E(BOND)=1911.377 E(ANGL)=1624.559 | | E(DIHE)=2289.699 E(IMPR)=276.900 E(VDW )=601.724 E(ELEC)=-17363.293 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=42.454 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.126 E(kin)=51.732 temperature=3.513 | | Etotal =107.865 grad(E)=0.281 E(BOND)=38.411 E(ANGL)=41.912 | | E(DIHE)=11.815 E(IMPR)=21.507 E(VDW )=35.579 E(ELEC)=72.914 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.01820 0.03437 0.02486 ang. mom. [amu A/ps] : -24727.42212 269239.67889 10444.76528 kin. ener. [Kcal/mol] : 0.62890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-4988.385 E(kin)=5617.953 temperature=381.523 | | Etotal =-10606.338 grad(E)=30.630 E(BOND)=1801.198 E(ANGL)=1682.514 | | E(DIHE)=2281.003 E(IMPR)=387.543 E(VDW )=631.365 E(ELEC)=-17433.104 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=32.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5603.642 E(kin)=5529.788 temperature=375.535 | | Etotal =-11133.430 grad(E)=30.088 E(BOND)=1786.550 E(ANGL)=1522.369 | | E(DIHE)=2297.097 E(IMPR)=275.742 E(VDW )=689.947 E(ELEC)=-17760.999 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=44.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5318.795 E(kin)=5596.363 temperature=380.056 | | Etotal =-10915.158 grad(E)=30.456 E(BOND)=1852.819 E(ANGL)=1538.091 | | E(DIHE)=2301.352 E(IMPR)=288.820 E(VDW )=658.955 E(ELEC)=-17607.494 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=40.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.478 E(kin)=43.533 temperature=2.956 | | Etotal =186.591 grad(E)=0.336 E(BOND)=47.418 E(ANGL)=61.886 | | E(DIHE)=8.682 E(IMPR)=26.108 E(VDW )=16.610 E(ELEC)=111.022 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=7.110 | | 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 604724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5593.774 E(kin)=5532.767 temperature=375.738 | | Etotal =-11126.541 grad(E)=30.014 E(BOND)=1768.790 E(ANGL)=1534.067 | | E(DIHE)=2304.621 E(IMPR)=262.614 E(VDW )=614.046 E(ELEC)=-17671.067 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=46.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5588.197 E(kin)=5520.464 temperature=374.902 | | Etotal =-11108.661 grad(E)=30.106 E(BOND)=1819.273 E(ANGL)=1525.762 | | E(DIHE)=2299.380 E(IMPR)=260.713 E(VDW )=631.293 E(ELEC)=-17696.368 | | E(HARM)=0.000 E(CDIH)=8.235 E(NCS )=0.000 E(NOE )=43.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.021 E(kin)=33.838 temperature=2.298 | | Etotal =32.730 grad(E)=0.157 E(BOND)=47.161 E(ANGL)=24.900 | | E(DIHE)=7.517 E(IMPR)=15.455 E(VDW )=32.608 E(ELEC)=38.906 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5453.496 E(kin)=5558.413 temperature=377.479 | | Etotal =-11011.909 grad(E)=30.281 E(BOND)=1836.046 E(ANGL)=1531.926 | | E(DIHE)=2300.366 E(IMPR)=274.767 E(VDW )=645.124 E(ELEC)=-17651.931 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=41.774 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.181 E(kin)=54.408 temperature=3.695 | | Etotal =165.241 grad(E)=0.315 E(BOND)=50.176 E(ANGL)=47.571 | | E(DIHE)=8.180 E(IMPR)=25.647 E(VDW )=29.341 E(ELEC)=94.310 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5650.932 E(kin)=5477.895 temperature=372.011 | | Etotal =-11128.827 grad(E)=30.159 E(BOND)=1808.768 E(ANGL)=1508.307 | | E(DIHE)=2264.622 E(IMPR)=255.843 E(VDW )=712.043 E(ELEC)=-17728.976 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=41.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5631.294 E(kin)=5528.320 temperature=375.436 | | Etotal =-11159.614 grad(E)=30.050 E(BOND)=1817.988 E(ANGL)=1521.377 | | E(DIHE)=2280.142 E(IMPR)=265.110 E(VDW )=667.072 E(ELEC)=-17759.453 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=38.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.407 E(kin)=28.020 temperature=1.903 | | Etotal =35.125 grad(E)=0.147 E(BOND)=34.322 E(ANGL)=29.492 | | E(DIHE)=16.084 E(IMPR)=5.878 E(VDW )=20.912 E(ELEC)=39.508 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5512.762 E(kin)=5548.382 temperature=376.798 | | Etotal =-11061.144 grad(E)=30.204 E(BOND)=1830.027 E(ANGL)=1528.410 | | E(DIHE)=2293.625 E(IMPR)=271.548 E(VDW )=652.440 E(ELEC)=-17687.772 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=40.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.599 E(kin)=49.361 temperature=3.352 | | Etotal =153.175 grad(E)=0.292 E(BOND)=46.299 E(ANGL)=42.700 | | E(DIHE)=14.891 E(IMPR)=21.697 E(VDW )=28.753 E(ELEC)=94.968 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=5.428 | | 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 609459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5777.025 E(kin)=5513.796 temperature=374.449 | | Etotal =-11290.821 grad(E)=29.756 E(BOND)=1778.249 E(ANGL)=1524.097 | | E(DIHE)=2256.833 E(IMPR)=291.446 E(VDW )=622.077 E(ELEC)=-17812.761 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=37.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5691.470 E(kin)=5538.165 temperature=376.104 | | Etotal =-11229.634 grad(E)=29.922 E(BOND)=1811.976 E(ANGL)=1516.649 | | E(DIHE)=2272.280 E(IMPR)=267.132 E(VDW )=677.165 E(ELEC)=-17828.292 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=43.384 | | 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)=53.684 E(kin)=30.873 temperature=2.097 | | Etotal =64.566 grad(E)=0.157 E(BOND)=42.121 E(ANGL)=22.960 | | E(DIHE)=7.221 E(IMPR)=10.977 E(VDW )=17.212 E(ELEC)=51.147 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=5.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5557.439 E(kin)=5545.828 temperature=376.624 | | Etotal =-11103.267 grad(E)=30.134 E(BOND)=1825.514 E(ANGL)=1525.470 | | E(DIHE)=2288.289 E(IMPR)=270.444 E(VDW )=658.621 E(ELEC)=-17722.902 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=41.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.020 E(kin)=45.664 temperature=3.101 | | Etotal =154.797 grad(E)=0.292 E(BOND)=45.960 E(ANGL)=39.054 | | E(DIHE)=16.271 E(IMPR)=19.668 E(VDW )=28.438 E(ELEC)=105.454 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.02297 -0.05978 0.02373 ang. mom. [amu A/ps] :-157079.91547 51557.83296 12732.16569 kin. ener. [Kcal/mol] : 1.37676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-5967.530 E(kin)=5190.729 temperature=352.509 | | Etotal =-11158.259 grad(E)=29.689 E(BOND)=1750.061 E(ANGL)=1568.268 | | E(DIHE)=2256.833 E(IMPR)=408.025 E(VDW )=622.077 E(ELEC)=-17812.761 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=37.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6404.025 E(kin)=5197.274 temperature=352.954 | | Etotal =-11601.299 grad(E)=29.119 E(BOND)=1719.470 E(ANGL)=1483.732 | | E(DIHE)=2280.620 E(IMPR)=250.870 E(VDW )=727.622 E(ELEC)=-18112.013 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=42.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6196.180 E(kin)=5207.848 temperature=353.672 | | Etotal =-11404.029 grad(E)=29.357 E(BOND)=1773.205 E(ANGL)=1479.724 | | E(DIHE)=2281.096 E(IMPR)=290.231 E(VDW )=636.809 E(ELEC)=-17917.269 | | E(HARM)=0.000 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=42.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.915 E(kin)=36.452 temperature=2.476 | | Etotal =135.558 grad(E)=0.239 E(BOND)=34.581 E(ANGL)=37.721 | | E(DIHE)=8.771 E(IMPR)=25.110 E(VDW )=42.818 E(ELEC)=115.112 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=7.988 | | 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 614392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6600.878 E(kin)=5191.007 temperature=352.528 | | Etotal =-11791.885 grad(E)=29.062 E(BOND)=1693.749 E(ANGL)=1400.006 | | E(DIHE)=2281.392 E(IMPR)=260.827 E(VDW )=762.800 E(ELEC)=-18243.967 | | E(HARM)=0.000 E(CDIH)=8.905 E(NCS )=0.000 E(NOE )=44.403 | | 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)=-6503.137 E(kin)=5178.383 temperature=351.671 | | Etotal =-11681.520 grad(E)=28.968 E(BOND)=1752.772 E(ANGL)=1422.059 | | E(DIHE)=2279.072 E(IMPR)=266.516 E(VDW )=776.920 E(ELEC)=-18229.051 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=40.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.401 E(kin)=30.538 temperature=2.074 | | Etotal =62.424 grad(E)=0.196 E(BOND)=32.204 E(ANGL)=24.935 | | E(DIHE)=6.141 E(IMPR)=10.353 E(VDW )=27.425 E(ELEC)=55.900 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6349.659 E(kin)=5193.116 temperature=352.671 | | Etotal =-11542.774 grad(E)=29.162 E(BOND)=1762.989 E(ANGL)=1450.892 | | E(DIHE)=2280.084 E(IMPR)=278.373 E(VDW )=706.864 E(ELEC)=-18073.160 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=41.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.837 E(kin)=36.711 temperature=2.493 | | Etotal =174.318 grad(E)=0.292 E(BOND)=34.941 E(ANGL)=43.054 | | E(DIHE)=7.639 E(IMPR)=22.571 E(VDW )=78.743 E(ELEC)=180.249 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6647.639 E(kin)=5109.211 temperature=346.973 | | Etotal =-11756.850 grad(E)=29.167 E(BOND)=1735.756 E(ANGL)=1437.090 | | E(DIHE)=2273.653 E(IMPR)=287.808 E(VDW )=855.884 E(ELEC)=-18398.288 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=44.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6640.910 E(kin)=5157.826 temperature=350.275 | | Etotal =-11798.737 grad(E)=28.788 E(BOND)=1735.586 E(ANGL)=1395.543 | | E(DIHE)=2274.755 E(IMPR)=273.823 E(VDW )=785.973 E(ELEC)=-18313.606 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=41.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.555 E(kin)=28.008 temperature=1.902 | | Etotal =28.843 grad(E)=0.253 E(BOND)=26.948 E(ANGL)=25.744 | | E(DIHE)=5.514 E(IMPR)=9.665 E(VDW )=36.659 E(ELEC)=49.638 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6446.742 E(kin)=5181.353 temperature=351.872 | | Etotal =-11628.095 grad(E)=29.038 E(BOND)=1753.855 E(ANGL)=1432.442 | | E(DIHE)=2278.308 E(IMPR)=276.857 E(VDW )=733.234 E(ELEC)=-18153.309 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=41.337 | | 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 150 steps ----------------------- | E(kin)+E(total)=204.156 E(kin)=37.904 temperature=2.574 | | Etotal =187.335 grad(E)=0.331 E(BOND)=34.969 E(ANGL)=46.232 | | E(DIHE)=7.439 E(IMPR)=19.374 E(VDW )=77.281 E(ELEC)=187.960 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6769.039 E(kin)=5149.207 temperature=349.689 | | Etotal =-11918.246 grad(E)=28.440 E(BOND)=1729.764 E(ANGL)=1383.415 | | E(DIHE)=2257.991 E(IMPR)=287.390 E(VDW )=847.276 E(ELEC)=-18475.387 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=44.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6731.761 E(kin)=5168.406 temperature=350.993 | | Etotal =-11900.167 grad(E)=28.634 E(BOND)=1729.761 E(ANGL)=1393.616 | | E(DIHE)=2272.478 E(IMPR)=270.568 E(VDW )=807.577 E(ELEC)=-18423.829 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=41.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.552 E(kin)=33.240 temperature=2.257 | | Etotal =42.956 grad(E)=0.324 E(BOND)=30.004 E(ANGL)=25.510 | | E(DIHE)=9.093 E(IMPR)=16.835 E(VDW )=26.993 E(ELEC)=30.673 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6517.997 E(kin)=5178.116 temperature=351.653 | | Etotal =-11696.113 grad(E)=28.937 E(BOND)=1747.831 E(ANGL)=1422.736 | | E(DIHE)=2276.850 E(IMPR)=275.284 E(VDW )=751.820 E(ELEC)=-18220.939 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=41.390 | | 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)=216.524 E(kin)=37.218 temperature=2.528 | | Etotal =201.647 grad(E)=0.373 E(BOND)=35.370 E(ANGL)=45.259 | | E(DIHE)=8.280 E(IMPR)=18.968 E(VDW )=75.483 E(ELEC)=201.130 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.03089 -0.03109 -0.00048 ang. mom. [amu A/ps] :-218489.32142 139205.51753-154991.25411 kin. ener. [Kcal/mol] : 0.56691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-6980.974 E(kin)=4808.116 temperature=326.525 | | Etotal =-11789.090 grad(E)=28.451 E(BOND)=1703.055 E(ANGL)=1424.325 | | E(DIHE)=2257.991 E(IMPR)=402.345 E(VDW )=847.276 E(ELEC)=-18475.387 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=44.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7491.823 E(kin)=4780.909 temperature=324.678 | | Etotal =-12272.732 grad(E)=27.828 E(BOND)=1678.090 E(ANGL)=1339.808 | | E(DIHE)=2273.627 E(IMPR)=283.584 E(VDW )=769.202 E(ELEC)=-18668.587 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=42.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7262.558 E(kin)=4848.700 temperature=329.282 | | Etotal =-12111.258 grad(E)=27.824 E(BOND)=1700.690 E(ANGL)=1339.437 | | E(DIHE)=2271.990 E(IMPR)=296.819 E(VDW )=763.274 E(ELEC)=-18536.915 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=44.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.186 E(kin)=36.559 temperature=2.483 | | Etotal =154.552 grad(E)=0.320 E(BOND)=33.521 E(ANGL)=28.793 | | E(DIHE)=6.196 E(IMPR)=27.050 E(VDW )=55.048 E(ELEC)=65.455 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7508.540 E(kin)=4719.876 temperature=320.533 | | Etotal =-12228.416 grad(E)=27.629 E(BOND)=1640.409 E(ANGL)=1360.801 | | E(DIHE)=2282.311 E(IMPR)=261.796 E(VDW )=744.071 E(ELEC)=-18576.811 | | E(HARM)=0.000 E(CDIH)=9.184 E(NCS )=0.000 E(NOE )=49.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7520.608 E(kin)=4784.841 temperature=324.945 | | Etotal =-12305.449 grad(E)=27.489 E(BOND)=1674.861 E(ANGL)=1302.515 | | E(DIHE)=2269.152 E(IMPR)=272.570 E(VDW )=824.281 E(ELEC)=-18706.805 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=50.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.024 E(kin)=36.594 temperature=2.485 | | Etotal =38.958 grad(E)=0.263 E(BOND)=36.550 E(ANGL)=32.282 | | E(DIHE)=6.863 E(IMPR)=7.298 E(VDW )=46.410 E(ELEC)=63.007 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=5.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7391.583 E(kin)=4816.771 temperature=327.113 | | Etotal =-12208.353 grad(E)=27.656 E(BOND)=1687.776 E(ANGL)=1320.976 | | E(DIHE)=2270.571 E(IMPR)=284.695 E(VDW )=793.778 E(ELEC)=-18621.860 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=47.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.045 E(kin)=48.553 temperature=3.297 | | Etotal =148.760 grad(E)=0.337 E(BOND)=37.371 E(ANGL)=35.727 | | E(DIHE)=6.690 E(IMPR)=23.227 E(VDW )=59.351 E(ELEC)=106.502 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=5.221 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7497.679 E(kin)=4798.930 temperature=325.902 | | Etotal =-12296.609 grad(E)=27.497 E(BOND)=1685.727 E(ANGL)=1308.848 | | E(DIHE)=2270.481 E(IMPR)=218.607 E(VDW )=903.309 E(ELEC)=-18751.341 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=58.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7457.818 E(kin)=4786.725 temperature=325.073 | | Etotal =-12244.543 grad(E)=27.565 E(BOND)=1679.879 E(ANGL)=1314.464 | | E(DIHE)=2272.308 E(IMPR)=248.461 E(VDW )=830.527 E(ELEC)=-18642.892 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=44.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.780 E(kin)=34.634 temperature=2.352 | | Etotal =44.593 grad(E)=0.190 E(BOND)=30.153 E(ANGL)=31.507 | | E(DIHE)=7.676 E(IMPR)=11.059 E(VDW )=65.929 E(ELEC)=88.623 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7413.661 E(kin)=4806.756 temperature=326.433 | | Etotal =-12220.417 grad(E)=27.626 E(BOND)=1685.143 E(ANGL)=1318.805 | | E(DIHE)=2271.150 E(IMPR)=272.617 E(VDW )=806.027 E(ELEC)=-18628.871 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=46.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.787 E(kin)=46.605 temperature=3.165 | | Etotal =125.327 grad(E)=0.299 E(BOND)=35.327 E(ANGL)=34.514 | | E(DIHE)=7.082 E(IMPR)=26.309 E(VDW )=64.011 E(ELEC)=101.381 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7503.705 E(kin)=4811.825 temperature=326.777 | | Etotal =-12315.530 grad(E)=27.325 E(BOND)=1676.517 E(ANGL)=1299.454 | | E(DIHE)=2251.157 E(IMPR)=251.094 E(VDW )=905.956 E(ELEC)=-18751.943 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=39.661 | | 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)=-7531.982 E(kin)=4786.187 temperature=325.036 | | Etotal =-12318.169 grad(E)=27.505 E(BOND)=1678.273 E(ANGL)=1304.651 | | E(DIHE)=2259.381 E(IMPR)=253.313 E(VDW )=900.779 E(ELEC)=-18768.224 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=43.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.041 E(kin)=35.906 temperature=2.438 | | Etotal =38.172 grad(E)=0.251 E(BOND)=34.048 E(ANGL)=21.481 | | E(DIHE)=7.869 E(IMPR)=10.431 E(VDW )=17.578 E(ELEC)=19.718 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=8.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7443.241 E(kin)=4801.613 temperature=326.084 | | Etotal =-12244.855 grad(E)=27.596 E(BOND)=1683.426 E(ANGL)=1315.267 | | E(DIHE)=2268.208 E(IMPR)=267.791 E(VDW )=829.715 E(ELEC)=-18663.709 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=45.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.587 E(kin)=45.063 temperature=3.060 | | Etotal =118.051 grad(E)=0.293 E(BOND)=35.138 E(ANGL)=32.347 | | E(DIHE)=8.892 E(IMPR)=24.824 E(VDW )=69.524 E(ELEC)=106.990 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=6.189 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.01304 -0.01754 -0.00842 ang. mom. [amu A/ps] : 15007.68424 -10465.64655 32318.78855 kin. ener. [Kcal/mol] : 0.16200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-7827.509 E(kin)=4375.857 temperature=297.170 | | Etotal =-12203.366 grad(E)=27.402 E(BOND)=1651.608 E(ANGL)=1338.875 | | E(DIHE)=2251.157 E(IMPR)=348.746 E(VDW )=905.956 E(ELEC)=-18751.943 | | E(HARM)=0.000 E(CDIH)=12.573 E(NCS )=0.000 E(NOE )=39.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8244.687 E(kin)=4450.112 temperature=302.213 | | Etotal =-12694.799 grad(E)=26.447 E(BOND)=1585.700 E(ANGL)=1238.116 | | E(DIHE)=2275.665 E(IMPR)=237.238 E(VDW )=819.398 E(ELEC)=-18915.093 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=52.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8069.447 E(kin)=4470.348 temperature=303.587 | | Etotal =-12539.795 grad(E)=26.614 E(BOND)=1614.922 E(ANGL)=1268.628 | | E(DIHE)=2258.515 E(IMPR)=277.733 E(VDW )=842.649 E(ELEC)=-18858.598 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=47.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.938 E(kin)=42.535 temperature=2.889 | | Etotal =134.517 grad(E)=0.327 E(BOND)=27.991 E(ANGL)=32.054 | | E(DIHE)=7.032 E(IMPR)=23.477 E(VDW )=28.299 E(ELEC)=55.728 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8344.612 E(kin)=4442.219 temperature=301.677 | | Etotal =-12786.830 grad(E)=25.894 E(BOND)=1571.352 E(ANGL)=1208.894 | | E(DIHE)=2299.745 E(IMPR)=244.397 E(VDW )=858.213 E(ELEC)=-19023.005 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=46.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8255.895 E(kin)=4429.117 temperature=300.787 | | Etotal =-12685.011 grad(E)=26.348 E(BOND)=1601.648 E(ANGL)=1227.703 | | E(DIHE)=2282.964 E(IMPR)=258.567 E(VDW )=896.243 E(ELEC)=-19006.497 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=46.790 | | 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)=35.429 E(kin)=42.000 temperature=2.852 | | Etotal =62.719 grad(E)=0.405 E(BOND)=28.606 E(ANGL)=32.965 | | E(DIHE)=8.906 E(IMPR)=9.227 E(VDW )=36.093 E(ELEC)=55.607 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=3.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8162.671 E(kin)=4449.732 temperature=302.187 | | Etotal =-12612.403 grad(E)=26.481 E(BOND)=1608.285 E(ANGL)=1248.166 | | E(DIHE)=2270.739 E(IMPR)=268.150 E(VDW )=869.446 E(ELEC)=-18932.548 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=47.086 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.764 E(kin)=47.028 temperature=3.194 | | Etotal =127.617 grad(E)=0.391 E(BOND)=29.068 E(ANGL)=38.416 | | E(DIHE)=14.622 E(IMPR)=20.248 E(VDW )=42.070 E(ELEC)=92.560 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8307.628 E(kin)=4455.359 temperature=302.569 | | Etotal =-12762.987 grad(E)=25.836 E(BOND)=1589.236 E(ANGL)=1227.003 | | E(DIHE)=2265.887 E(IMPR)=260.528 E(VDW )=876.396 E(ELEC)=-19036.567 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=47.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8332.789 E(kin)=4412.273 temperature=299.643 | | Etotal =-12745.062 grad(E)=26.263 E(BOND)=1585.095 E(ANGL)=1247.761 | | E(DIHE)=2278.571 E(IMPR)=260.869 E(VDW )=873.381 E(ELEC)=-19045.310 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=47.695 | | 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)=12.200 E(kin)=36.004 temperature=2.445 | | Etotal =39.832 grad(E)=0.421 E(BOND)=21.869 E(ANGL)=30.291 | | E(DIHE)=11.516 E(IMPR)=8.010 E(VDW )=19.875 E(ELEC)=20.773 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8219.377 E(kin)=4437.246 temperature=301.339 | | Etotal =-12656.623 grad(E)=26.408 E(BOND)=1600.555 E(ANGL)=1248.031 | | E(DIHE)=2273.350 E(IMPR)=265.723 E(VDW )=870.757 E(ELEC)=-18970.135 | | E(HARM)=0.000 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=47.289 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.655 E(kin)=47.099 temperature=3.199 | | Etotal =123.681 grad(E)=0.414 E(BOND)=29.021 E(ANGL)=35.913 | | E(DIHE)=14.156 E(IMPR)=17.507 E(VDW )=36.263 E(ELEC)=93.172 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8402.961 E(kin)=4395.471 temperature=298.502 | | Etotal =-12798.431 grad(E)=26.420 E(BOND)=1621.359 E(ANGL)=1258.437 | | E(DIHE)=2288.286 E(IMPR)=258.132 E(VDW )=939.229 E(ELEC)=-19208.998 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=38.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8380.926 E(kin)=4429.604 temperature=300.820 | | Etotal =-12810.530 grad(E)=26.228 E(BOND)=1593.258 E(ANGL)=1246.925 | | E(DIHE)=2267.876 E(IMPR)=261.081 E(VDW )=915.142 E(ELEC)=-19150.000 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=47.628 | | 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)=32.199 E(kin)=31.676 temperature=2.151 | | Etotal =36.148 grad(E)=0.334 E(BOND)=23.970 E(ANGL)=26.314 | | E(DIHE)=6.364 E(IMPR)=11.427 E(VDW )=13.766 E(ELEC)=36.557 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=6.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8259.764 E(kin)=4435.335 temperature=301.209 | | Etotal =-12695.100 grad(E)=26.363 E(BOND)=1598.731 E(ANGL)=1247.754 | | E(DIHE)=2271.981 E(IMPR)=264.563 E(VDW )=881.854 E(ELEC)=-19015.101 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=47.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.642 E(kin)=43.881 temperature=2.980 | | Etotal =127.440 grad(E)=0.404 E(BOND)=28.023 E(ANGL)=33.774 | | E(DIHE)=12.885 E(IMPR)=16.327 E(VDW )=37.457 E(ELEC)=113.625 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=4.590 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.06810 0.03623 -0.00839 ang. mom. [amu A/ps] :-196731.92568 19669.50685 -26543.35267 kin. ener. [Kcal/mol] : 1.77733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-8624.510 E(kin)=4082.417 temperature=277.242 | | Etotal =-12706.927 grad(E)=26.580 E(BOND)=1597.534 E(ANGL)=1299.097 | | E(DIHE)=2288.286 E(IMPR)=332.801 E(VDW )=939.229 E(ELEC)=-19208.998 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=38.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9093.464 E(kin)=4073.853 temperature=276.661 | | Etotal =-13167.317 grad(E)=25.368 E(BOND)=1491.446 E(ANGL)=1163.313 | | E(DIHE)=2261.785 E(IMPR)=246.236 E(VDW )=914.753 E(ELEC)=-19296.403 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=45.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8934.368 E(kin)=4105.996 temperature=278.844 | | Etotal =-13040.364 grad(E)=25.747 E(BOND)=1524.742 E(ANGL)=1182.256 | | E(DIHE)=2279.478 E(IMPR)=252.958 E(VDW )=873.374 E(ELEC)=-19210.927 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=49.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.764 E(kin)=42.658 temperature=2.897 | | Etotal =109.680 grad(E)=0.254 E(BOND)=29.178 E(ANGL)=33.097 | | E(DIHE)=5.656 E(IMPR)=18.348 E(VDW )=30.253 E(ELEC)=39.759 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=4.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9234.097 E(kin)=4013.284 temperature=272.547 | | Etotal =-13247.381 grad(E)=25.488 E(BOND)=1489.296 E(ANGL)=1136.906 | | E(DIHE)=2285.005 E(IMPR)=248.305 E(VDW )=982.522 E(ELEC)=-19445.774 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=51.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9205.838 E(kin)=4065.550 temperature=276.097 | | Etotal =-13271.388 grad(E)=25.359 E(BOND)=1494.995 E(ANGL)=1150.689 | | E(DIHE)=2273.370 E(IMPR)=243.006 E(VDW )=945.744 E(ELEC)=-19434.714 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=48.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.481 E(kin)=38.121 temperature=2.589 | | Etotal =50.036 grad(E)=0.214 E(BOND)=31.585 E(ANGL)=21.726 | | E(DIHE)=9.493 E(IMPR)=12.904 E(VDW )=20.356 E(ELEC)=50.656 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=5.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9070.103 E(kin)=4085.773 temperature=277.470 | | Etotal =-13155.876 grad(E)=25.553 E(BOND)=1509.868 E(ANGL)=1166.473 | | E(DIHE)=2276.424 E(IMPR)=247.982 E(VDW )=909.559 E(ELEC)=-19322.821 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=48.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.108 E(kin)=45.226 temperature=3.071 | | Etotal =143.561 grad(E)=0.305 E(BOND)=33.848 E(ANGL)=32.138 | | E(DIHE)=8.390 E(IMPR)=16.624 E(VDW )=44.432 E(ELEC)=120.804 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=5.247 | | 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 623853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9331.314 E(kin)=4063.999 temperature=275.992 | | Etotal =-13395.313 grad(E)=25.042 E(BOND)=1403.396 E(ANGL)=1154.680 | | E(DIHE)=2281.475 E(IMPR)=236.713 E(VDW )=1000.527 E(ELEC)=-19527.786 | | E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=45.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9282.049 E(kin)=4062.371 temperature=275.881 | | Etotal =-13344.420 grad(E)=25.288 E(BOND)=1490.736 E(ANGL)=1133.351 | | E(DIHE)=2280.439 E(IMPR)=236.145 E(VDW )=992.568 E(ELEC)=-19528.672 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=43.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.669 E(kin)=28.651 temperature=1.946 | | Etotal =50.125 grad(E)=0.243 E(BOND)=33.785 E(ANGL)=19.761 | | E(DIHE)=9.586 E(IMPR)=6.263 E(VDW )=12.723 E(ELEC)=31.218 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=3.651 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9140.752 E(kin)=4077.972 temperature=276.940 | | Etotal =-13218.724 grad(E)=25.465 E(BOND)=1503.491 E(ANGL)=1155.432 | | E(DIHE)=2277.762 E(IMPR)=244.036 E(VDW )=937.228 E(ELEC)=-19391.438 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=47.075 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.257 E(kin)=41.940 temperature=2.848 | | Etotal =149.923 grad(E)=0.312 E(BOND)=35.009 E(ANGL)=32.596 | | E(DIHE)=9.008 E(IMPR)=15.114 E(VDW )=53.864 E(ELEC)=139.537 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9293.016 E(kin)=4035.937 temperature=274.086 | | Etotal =-13328.953 grad(E)=25.570 E(BOND)=1490.087 E(ANGL)=1142.175 | | E(DIHE)=2281.085 E(IMPR)=249.922 E(VDW )=969.904 E(ELEC)=-19517.838 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=44.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9299.033 E(kin)=4044.982 temperature=274.700 | | Etotal =-13344.015 grad(E)=25.284 E(BOND)=1492.977 E(ANGL)=1140.797 | | E(DIHE)=2279.591 E(IMPR)=243.002 E(VDW )=1000.531 E(ELEC)=-19554.008 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.485 E(kin)=23.145 temperature=1.572 | | Etotal =23.443 grad(E)=0.135 E(BOND)=24.082 E(ANGL)=25.206 | | E(DIHE)=6.552 E(IMPR)=8.175 E(VDW )=18.141 E(ELEC)=25.445 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9180.322 E(kin)=4069.725 temperature=276.380 | | Etotal =-13250.047 grad(E)=25.420 E(BOND)=1500.862 E(ANGL)=1151.773 | | E(DIHE)=2278.219 E(IMPR)=243.778 E(VDW )=953.054 E(ELEC)=-19432.080 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=46.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.926 E(kin)=40.709 temperature=2.765 | | Etotal =141.204 grad(E)=0.289 E(BOND)=32.938 E(ANGL)=31.558 | | E(DIHE)=8.498 E(IMPR)=13.720 E(VDW )=54.860 E(ELEC)=140.429 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00207 -0.00169 -0.00011 ang. mom. [amu A/ps] :-122937.90646 163144.69469 37170.79698 kin. ener. [Kcal/mol] : 0.00211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-9584.393 E(kin)=3658.354 temperature=248.444 | | Etotal =-13242.747 grad(E)=25.825 E(BOND)=1467.110 E(ANGL)=1178.622 | | E(DIHE)=2281.085 E(IMPR)=322.658 E(VDW )=969.904 E(ELEC)=-19517.838 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=44.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10035.887 E(kin)=3717.877 temperature=252.486 | | Etotal =-13753.764 grad(E)=24.447 E(BOND)=1384.259 E(ANGL)=1072.276 | | E(DIHE)=2279.920 E(IMPR)=227.017 E(VDW )=1083.054 E(ELEC)=-19857.605 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=50.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9814.746 E(kin)=3737.353 temperature=253.809 | | Etotal =-13552.098 grad(E)=24.909 E(BOND)=1453.480 E(ANGL)=1082.435 | | E(DIHE)=2283.413 E(IMPR)=247.371 E(VDW )=1025.648 E(ELEC)=-19696.509 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=43.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.002 E(kin)=25.866 temperature=1.757 | | Etotal =138.971 grad(E)=0.311 E(BOND)=27.663 E(ANGL)=28.514 | | E(DIHE)=5.093 E(IMPR)=16.305 E(VDW )=31.627 E(ELEC)=121.411 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10178.014 E(kin)=3696.726 temperature=251.050 | | Etotal =-13874.739 grad(E)=24.387 E(BOND)=1396.379 E(ANGL)=1039.692 | | E(DIHE)=2284.906 E(IMPR)=223.479 E(VDW )=1086.167 E(ELEC)=-19949.497 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=39.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10119.095 E(kin)=3698.397 temperature=251.163 | | Etotal =-13817.492 grad(E)=24.427 E(BOND)=1426.116 E(ANGL)=1043.410 | | E(DIHE)=2275.608 E(IMPR)=224.738 E(VDW )=1090.975 E(ELEC)=-19929.656 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=44.442 | | 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)=59.214 E(kin)=33.516 temperature=2.276 | | Etotal =64.128 grad(E)=0.207 E(BOND)=26.192 E(ANGL)=21.228 | | E(DIHE)=8.937 E(IMPR)=7.869 E(VDW )=13.861 E(ELEC)=42.523 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=2.424 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9966.920 E(kin)=3717.875 temperature=252.486 | | Etotal =-13684.795 grad(E)=24.668 E(BOND)=1439.798 E(ANGL)=1062.923 | | E(DIHE)=2279.510 E(IMPR)=236.054 E(VDW )=1058.311 E(ELEC)=-19813.083 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=43.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.308 E(kin)=35.715 temperature=2.425 | | Etotal =171.234 grad(E)=0.358 E(BOND)=30.213 E(ANGL)=31.821 | | E(DIHE)=8.254 E(IMPR)=17.086 E(VDW )=40.781 E(ELEC)=147.864 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10255.701 E(kin)=3708.839 temperature=251.872 | | Etotal =-13964.540 grad(E)=24.012 E(BOND)=1376.125 E(ANGL)=1038.645 | | E(DIHE)=2268.868 E(IMPR)=218.592 E(VDW )=1101.791 E(ELEC)=-20025.629 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=51.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10224.647 E(kin)=3690.402 temperature=250.620 | | Etotal =-13915.048 grad(E)=24.284 E(BOND)=1418.568 E(ANGL)=1032.649 | | E(DIHE)=2265.083 E(IMPR)=226.896 E(VDW )=1102.928 E(ELEC)=-20009.870 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=42.009 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.208 E(kin)=24.040 temperature=1.633 | | Etotal =28.624 grad(E)=0.211 E(BOND)=26.581 E(ANGL)=18.886 | | E(DIHE)=8.057 E(IMPR)=7.664 E(VDW )=11.576 E(ELEC)=37.482 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=5.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10052.829 E(kin)=3708.717 temperature=251.864 | | Etotal =-13761.546 grad(E)=24.540 E(BOND)=1432.721 E(ANGL)=1052.831 | | E(DIHE)=2274.701 E(IMPR)=233.001 E(VDW )=1073.184 E(ELEC)=-19878.678 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=43.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.031 E(kin)=34.796 temperature=2.363 | | Etotal =177.769 grad(E)=0.365 E(BOND)=30.728 E(ANGL)=31.585 | | E(DIHE)=10.645 E(IMPR)=15.259 E(VDW )=39.947 E(ELEC)=153.785 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10225.314 E(kin)=3710.222 temperature=251.966 | | Etotal =-13935.536 grad(E)=24.022 E(BOND)=1389.858 E(ANGL)=1060.035 | | E(DIHE)=2274.519 E(IMPR)=201.799 E(VDW )=1004.536 E(ELEC)=-19913.411 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=37.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10256.258 E(kin)=3677.502 temperature=249.744 | | Etotal =-13933.760 grad(E)=24.246 E(BOND)=1413.386 E(ANGL)=1033.694 | | E(DIHE)=2274.712 E(IMPR)=214.437 E(VDW )=1040.558 E(ELEC)=-19967.167 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=49.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.680 E(kin)=24.045 temperature=1.633 | | Etotal =30.044 grad(E)=0.207 E(BOND)=20.719 E(ANGL)=19.020 | | E(DIHE)=6.318 E(IMPR)=8.549 E(VDW )=25.303 E(ELEC)=44.621 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=5.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10103.686 E(kin)=3700.913 temperature=251.334 | | Etotal =-13804.600 grad(E)=24.466 E(BOND)=1427.888 E(ANGL)=1048.047 | | E(DIHE)=2274.704 E(IMPR)=228.360 E(VDW )=1065.027 E(ELEC)=-19900.800 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=44.730 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.675 E(kin)=35.147 temperature=2.387 | | Etotal =171.721 grad(E)=0.356 E(BOND)=29.759 E(ANGL)=30.122 | | E(DIHE)=9.745 E(IMPR)=16.048 E(VDW )=39.452 E(ELEC)=140.368 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=5.378 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.01065 -0.01295 0.00214 ang. mom. [amu A/ps] : 24954.96382-372340.49996 -73121.69539 kin. ener. [Kcal/mol] : 0.08433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-10566.937 E(kin)=3295.509 temperature=223.802 | | Etotal =-13862.447 grad(E)=24.435 E(BOND)=1370.298 E(ANGL)=1095.539 | | E(DIHE)=2274.519 E(IMPR)=258.945 E(VDW )=1004.536 E(ELEC)=-19913.411 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=37.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11066.855 E(kin)=3320.853 temperature=225.524 | | Etotal =-14387.709 grad(E)=22.860 E(BOND)=1320.539 E(ANGL)=965.929 | | E(DIHE)=2273.747 E(IMPR)=214.653 E(VDW )=1168.091 E(ELEC)=-20383.865 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=45.562 | | 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)=-10839.730 E(kin)=3373.740 temperature=229.115 | | Etotal =-14213.470 grad(E)=23.473 E(BOND)=1366.144 E(ANGL)=972.592 | | E(DIHE)=2275.275 E(IMPR)=221.687 E(VDW )=1060.339 E(ELEC)=-20163.457 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=45.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.333 E(kin)=29.736 temperature=2.019 | | Etotal =147.797 grad(E)=0.304 E(BOND)=36.461 E(ANGL)=30.363 | | E(DIHE)=3.742 E(IMPR)=10.893 E(VDW )=53.580 E(ELEC)=146.737 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11112.925 E(kin)=3315.692 temperature=225.173 | | Etotal =-14428.616 grad(E)=23.028 E(BOND)=1324.710 E(ANGL)=962.784 | | E(DIHE)=2257.664 E(IMPR)=211.894 E(VDW )=1221.712 E(ELEC)=-20458.346 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=40.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11082.039 E(kin)=3319.162 temperature=225.409 | | Etotal =-14401.201 grad(E)=23.071 E(BOND)=1340.454 E(ANGL)=951.744 | | E(DIHE)=2262.195 E(IMPR)=212.251 E(VDW )=1207.215 E(ELEC)=-20427.595 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=44.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.337 E(kin)=19.773 temperature=1.343 | | Etotal =26.739 grad(E)=0.172 E(BOND)=31.867 E(ANGL)=15.869 | | E(DIHE)=3.722 E(IMPR)=9.619 E(VDW )=18.725 E(ELEC)=21.990 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10960.884 E(kin)=3346.451 temperature=227.262 | | Etotal =-14307.336 grad(E)=23.272 E(BOND)=1353.299 E(ANGL)=962.168 | | E(DIHE)=2268.735 E(IMPR)=216.969 E(VDW )=1133.777 E(ELEC)=-20295.526 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=45.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.419 E(kin)=37.179 temperature=2.525 | | Etotal =141.740 grad(E)=0.318 E(BOND)=36.571 E(ANGL)=26.373 | | E(DIHE)=7.530 E(IMPR)=11.307 E(VDW )=83.689 E(ELEC)=168.671 | | E(HARM)=0.000 E(CDIH)=1.569 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 639651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11115.383 E(kin)=3313.636 temperature=225.033 | | Etotal =-14429.019 grad(E)=23.020 E(BOND)=1338.778 E(ANGL)=944.855 | | E(DIHE)=2280.497 E(IMPR)=199.516 E(VDW )=1154.786 E(ELEC)=-20399.982 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=45.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11104.700 E(kin)=3313.670 temperature=225.036 | | Etotal =-14418.370 grad(E)=23.034 E(BOND)=1337.398 E(ANGL)=940.577 | | E(DIHE)=2277.192 E(IMPR)=201.606 E(VDW )=1196.947 E(ELEC)=-20427.547 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=47.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.596 E(kin)=17.330 temperature=1.177 | | Etotal =18.337 grad(E)=0.147 E(BOND)=25.715 E(ANGL)=15.827 | | E(DIHE)=6.784 E(IMPR)=5.212 E(VDW )=23.714 E(ELEC)=30.224 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11008.823 E(kin)=3335.524 temperature=226.520 | | Etotal =-14344.347 grad(E)=23.193 E(BOND)=1347.999 E(ANGL)=954.971 | | E(DIHE)=2271.554 E(IMPR)=211.848 E(VDW )=1154.834 E(ELEC)=-20339.533 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=45.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.188 E(kin)=35.503 temperature=2.411 | | Etotal =127.457 grad(E)=0.296 E(BOND)=34.179 E(ANGL)=25.510 | | E(DIHE)=8.309 E(IMPR)=12.114 E(VDW )=75.785 E(ELEC)=152.133 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=3.427 | | 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 641482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11173.489 E(kin)=3325.205 temperature=225.819 | | Etotal =-14498.694 grad(E)=22.928 E(BOND)=1351.662 E(ANGL)=943.807 | | E(DIHE)=2262.957 E(IMPR)=212.812 E(VDW )=1203.168 E(ELEC)=-20527.899 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=47.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11126.530 E(kin)=3320.334 temperature=225.488 | | Etotal =-14446.865 grad(E)=22.980 E(BOND)=1340.341 E(ANGL)=953.902 | | E(DIHE)=2270.493 E(IMPR)=209.135 E(VDW )=1205.478 E(ELEC)=-20480.085 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=45.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.185 E(kin)=22.008 temperature=1.495 | | Etotal =33.093 grad(E)=0.188 E(BOND)=23.136 E(ANGL)=17.697 | | E(DIHE)=4.955 E(IMPR)=6.026 E(VDW )=38.952 E(ELEC)=48.663 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.496 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11038.250 E(kin)=3331.727 temperature=226.262 | | Etotal =-14369.977 grad(E)=23.139 E(BOND)=1346.084 E(ANGL)=954.704 | | E(DIHE)=2271.289 E(IMPR)=211.170 E(VDW )=1167.495 E(ELEC)=-20374.671 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=45.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.865 E(kin)=33.312 temperature=2.262 | | Etotal =120.118 grad(E)=0.288 E(BOND)=31.953 E(ANGL)=23.803 | | E(DIHE)=7.624 E(IMPR)=10.978 E(VDW )=71.887 E(ELEC)=147.154 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=3.219 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00198 0.00709 0.02470 ang. mom. [amu A/ps] : -66143.57605 126965.33189 53876.99655 kin. ener. [Kcal/mol] : 0.19613 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-11542.874 E(kin)=2923.881 temperature=198.565 | | Etotal =-14466.755 grad(E)=23.053 E(BOND)=1332.251 E(ANGL)=978.208 | | E(DIHE)=2262.957 E(IMPR)=229.761 E(VDW )=1203.168 E(ELEC)=-20527.899 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=47.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11914.738 E(kin)=2961.703 temperature=201.133 | | Etotal =-14876.440 grad(E)=21.986 E(BOND)=1302.041 E(ANGL)=866.398 | | E(DIHE)=2274.039 E(IMPR)=191.347 E(VDW )=1221.169 E(ELEC)=-20783.387 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=42.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11749.833 E(kin)=2990.955 temperature=203.120 | | Etotal =-14740.789 grad(E)=22.577 E(BOND)=1298.966 E(ANGL)=908.841 | | E(DIHE)=2259.617 E(IMPR)=208.465 E(VDW )=1218.053 E(ELEC)=-20688.572 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=46.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.642 E(kin)=31.643 temperature=2.149 | | Etotal =119.683 grad(E)=0.322 E(BOND)=40.397 E(ANGL)=32.105 | | E(DIHE)=5.851 E(IMPR)=10.748 E(VDW )=12.030 E(ELEC)=72.834 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.500 | | 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 643680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12002.741 E(kin)=2955.462 temperature=200.709 | | Etotal =-14958.203 grad(E)=21.920 E(BOND)=1324.428 E(ANGL)=862.725 | | E(DIHE)=2256.078 E(IMPR)=194.422 E(VDW )=1272.398 E(ELEC)=-20916.815 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=42.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11971.916 E(kin)=2955.708 temperature=200.726 | | Etotal =-14927.624 grad(E)=22.149 E(BOND)=1274.034 E(ANGL)=865.035 | | E(DIHE)=2266.466 E(IMPR)=191.627 E(VDW )=1258.840 E(ELEC)=-20836.522 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=46.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.699 E(kin)=18.546 temperature=1.259 | | Etotal =34.223 grad(E)=0.173 E(BOND)=36.458 E(ANGL)=20.229 | | E(DIHE)=4.274 E(IMPR)=7.961 E(VDW )=19.140 E(ELEC)=41.720 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11860.875 E(kin)=2973.332 temperature=201.923 | | Etotal =-14834.206 grad(E)=22.363 E(BOND)=1286.500 E(ANGL)=886.938 | | E(DIHE)=2263.041 E(IMPR)=200.046 E(VDW )=1238.446 E(ELEC)=-20762.547 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=46.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.184 E(kin)=31.356 temperature=2.129 | | Etotal =128.353 grad(E)=0.336 E(BOND)=40.447 E(ANGL)=34.637 | | E(DIHE)=6.163 E(IMPR)=12.662 E(VDW )=25.912 E(ELEC)=94.842 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12022.115 E(kin)=2969.738 temperature=201.679 | | Etotal =-14991.853 grad(E)=22.076 E(BOND)=1302.536 E(ANGL)=852.353 | | E(DIHE)=2272.330 E(IMPR)=174.861 E(VDW )=1289.166 E(ELEC)=-20940.311 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=46.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12020.676 E(kin)=2948.208 temperature=200.217 | | Etotal =-14968.884 grad(E)=22.052 E(BOND)=1266.610 E(ANGL)=861.287 | | E(DIHE)=2267.829 E(IMPR)=192.343 E(VDW )=1285.055 E(ELEC)=-20896.091 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=46.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.389 E(kin)=19.607 temperature=1.332 | | Etotal =20.743 grad(E)=0.160 E(BOND)=25.061 E(ANGL)=13.708 | | E(DIHE)=5.637 E(IMPR)=8.179 E(VDW )=5.362 E(ELEC)=30.425 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11914.142 E(kin)=2964.957 temperature=201.354 | | Etotal =-14879.099 grad(E)=22.259 E(BOND)=1279.870 E(ANGL)=878.388 | | E(DIHE)=2264.637 E(IMPR)=197.478 E(VDW )=1253.983 E(ELEC)=-20807.061 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=46.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.635 E(kin)=30.395 temperature=2.064 | | Etotal =123.114 grad(E)=0.324 E(BOND)=37.255 E(ANGL)=31.760 | | E(DIHE)=6.404 E(IMPR)=11.932 E(VDW )=30.659 E(ELEC)=101.333 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12106.287 E(kin)=2947.802 temperature=200.189 | | Etotal =-15054.088 grad(E)=21.951 E(BOND)=1311.993 E(ANGL)=884.429 | | E(DIHE)=2254.593 E(IMPR)=177.499 E(VDW )=1257.187 E(ELEC)=-20985.993 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=39.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12071.538 E(kin)=2955.032 temperature=200.680 | | Etotal =-15026.570 grad(E)=21.976 E(BOND)=1262.918 E(ANGL)=854.484 | | E(DIHE)=2266.826 E(IMPR)=183.201 E(VDW )=1250.217 E(ELEC)=-20899.161 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=46.680 | | 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)=23.359 E(kin)=18.396 temperature=1.249 | | Etotal =27.707 grad(E)=0.227 E(BOND)=26.839 E(ANGL)=18.904 | | E(DIHE)=5.023 E(IMPR)=6.671 E(VDW )=21.532 E(ELEC)=29.973 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11953.491 E(kin)=2962.476 temperature=201.186 | | Etotal =-14915.966 grad(E)=22.189 E(BOND)=1275.632 E(ANGL)=872.412 | | E(DIHE)=2265.185 E(IMPR)=193.909 E(VDW )=1253.041 E(ELEC)=-20830.086 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=46.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.054 E(kin)=28.213 temperature=1.916 | | Etotal =125.050 grad(E)=0.327 E(BOND)=35.706 E(ANGL)=30.870 | | E(DIHE)=6.161 E(IMPR)=12.495 E(VDW )=28.697 E(ELEC)=97.552 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=3.846 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.01283 0.00852 0.00702 ang. mom. [amu A/ps] : 60382.37875 92713.45954 172721.86916 kin. ener. [Kcal/mol] : 0.08461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-12492.229 E(kin)=2541.692 temperature=172.610 | | Etotal =-15033.921 grad(E)=22.003 E(BOND)=1294.442 E(ANGL)=914.036 | | E(DIHE)=2254.593 E(IMPR)=185.610 E(VDW )=1257.187 E(ELEC)=-20985.993 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=39.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12778.072 E(kin)=2538.421 temperature=172.388 | | Etotal =-15316.493 grad(E)=20.990 E(BOND)=1231.925 E(ANGL)=801.939 | | E(DIHE)=2263.117 E(IMPR)=176.892 E(VDW )=1233.629 E(ELEC)=-21071.371 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=41.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12677.276 E(kin)=2611.126 temperature=177.325 | | Etotal =-15288.402 grad(E)=20.940 E(BOND)=1199.986 E(ANGL)=795.853 | | E(DIHE)=2266.015 E(IMPR)=175.255 E(VDW )=1254.704 E(ELEC)=-21034.872 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=47.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.595 E(kin)=30.878 temperature=2.097 | | Etotal =89.966 grad(E)=0.311 E(BOND)=32.883 E(ANGL)=26.834 | | E(DIHE)=4.447 E(IMPR)=6.316 E(VDW )=13.554 E(ELEC)=70.389 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12881.399 E(kin)=2583.071 temperature=175.420 | | Etotal =-15464.470 grad(E)=20.572 E(BOND)=1188.056 E(ANGL)=771.335 | | E(DIHE)=2256.984 E(IMPR)=175.425 E(VDW )=1328.660 E(ELEC)=-21231.640 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=41.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12821.383 E(kin)=2590.656 temperature=175.935 | | Etotal =-15412.039 grad(E)=20.645 E(BOND)=1184.645 E(ANGL)=777.691 | | E(DIHE)=2256.088 E(IMPR)=171.839 E(VDW )=1280.253 E(ELEC)=-21133.259 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=44.625 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.265 E(kin)=18.700 temperature=1.270 | | Etotal =44.036 grad(E)=0.259 E(BOND)=33.485 E(ANGL)=21.471 | | E(DIHE)=3.096 E(IMPR)=6.524 E(VDW )=28.262 E(ELEC)=77.846 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=4.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12749.330 E(kin)=2600.891 temperature=176.630 | | Etotal =-15350.220 grad(E)=20.792 E(BOND)=1192.316 E(ANGL)=786.772 | | E(DIHE)=2261.052 E(IMPR)=173.547 E(VDW )=1267.479 E(ELEC)=-21084.066 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=45.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.253 E(kin)=27.502 temperature=1.868 | | Etotal =94.011 grad(E)=0.322 E(BOND)=34.060 E(ANGL)=25.942 | | E(DIHE)=6.271 E(IMPR)=6.644 E(VDW )=25.582 E(ELEC)=89.035 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=4.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12913.431 E(kin)=2571.628 temperature=174.643 | | Etotal =-15485.059 grad(E)=20.352 E(BOND)=1180.414 E(ANGL)=742.620 | | E(DIHE)=2270.850 E(IMPR)=172.487 E(VDW )=1370.791 E(ELEC)=-21266.941 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=37.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12901.004 E(kin)=2580.214 temperature=175.226 | | Etotal =-15481.218 grad(E)=20.498 E(BOND)=1180.195 E(ANGL)=768.797 | | E(DIHE)=2262.988 E(IMPR)=166.081 E(VDW )=1381.574 E(ELEC)=-21292.294 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=45.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.254 E(kin)=15.373 temperature=1.044 | | Etotal =17.309 grad(E)=0.217 E(BOND)=28.898 E(ANGL)=21.811 | | E(DIHE)=4.917 E(IMPR)=6.442 E(VDW )=22.179 E(ELEC)=40.516 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=4.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12799.888 E(kin)=2593.998 temperature=176.162 | | Etotal =-15393.886 grad(E)=20.694 E(BOND)=1188.275 E(ANGL)=780.780 | | E(DIHE)=2261.697 E(IMPR)=171.058 E(VDW )=1305.510 E(ELEC)=-21153.475 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=45.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.549 E(kin)=26.039 temperature=1.768 | | Etotal =99.022 grad(E)=0.323 E(BOND)=32.930 E(ANGL)=26.058 | | E(DIHE)=5.925 E(IMPR)=7.460 E(VDW )=59.102 E(ELEC)=124.368 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=4.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12916.264 E(kin)=2583.992 temperature=175.482 | | Etotal =-15500.256 grad(E)=20.386 E(BOND)=1201.666 E(ANGL)=793.224 | | E(DIHE)=2255.806 E(IMPR)=175.935 E(VDW )=1322.370 E(ELEC)=-21296.838 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=43.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12897.876 E(kin)=2577.605 temperature=175.049 | | Etotal =-15475.481 grad(E)=20.517 E(BOND)=1182.273 E(ANGL)=784.727 | | E(DIHE)=2261.114 E(IMPR)=168.194 E(VDW )=1359.211 E(ELEC)=-21280.851 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=43.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.530 E(kin)=13.472 temperature=0.915 | | Etotal =16.299 grad(E)=0.112 E(BOND)=27.696 E(ANGL)=19.499 | | E(DIHE)=5.119 E(IMPR)=4.730 E(VDW )=40.866 E(ELEC)=45.914 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12824.385 E(kin)=2589.900 temperature=175.884 | | Etotal =-15414.285 grad(E)=20.650 E(BOND)=1186.775 E(ANGL)=781.767 | | E(DIHE)=2261.551 E(IMPR)=170.342 E(VDW )=1318.935 E(ELEC)=-21185.319 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=45.111 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.412 E(kin)=24.582 temperature=1.669 | | Etotal =93.106 grad(E)=0.295 E(BOND)=31.809 E(ANGL)=24.642 | | E(DIHE)=5.740 E(IMPR)=6.991 E(VDW )=59.816 E(ELEC)=123.165 | | E(HARM)=0.000 E(CDIH)=1.599 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00700 0.02240 0.00226 ang. mom. [amu A/ps] : 88420.09083 61324.67979 -23896.15868 kin. ener. [Kcal/mol] : 0.16406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-13221.488 E(kin)=2249.454 temperature=152.763 | | Etotal =-15470.942 grad(E)=20.540 E(BOND)=1193.932 E(ANGL)=821.216 | | E(DIHE)=2255.806 E(IMPR)=184.990 E(VDW )=1322.370 E(ELEC)=-21296.838 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=43.991 | | 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 654452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13642.699 E(kin)=2245.456 temperature=152.492 | | Etotal =-15888.155 grad(E)=19.452 E(BOND)=1129.255 E(ANGL)=706.283 | | E(DIHE)=2263.054 E(IMPR)=155.559 E(VDW )=1385.328 E(ELEC)=-21573.754 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=41.714 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13471.331 E(kin)=2260.272 temperature=153.498 | | Etotal =-15731.603 grad(E)=19.863 E(BOND)=1135.679 E(ANGL)=732.741 | | E(DIHE)=2256.335 E(IMPR)=165.889 E(VDW )=1343.561 E(ELEC)=-21415.811 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=44.558 | | 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 50 steps ----------------------- | E(kin)+E(total)=121.803 E(kin)=26.009 temperature=1.766 | | Etotal =106.203 grad(E)=0.290 E(BOND)=27.372 E(ANGL)=30.420 | | E(DIHE)=4.676 E(IMPR)=6.763 E(VDW )=29.996 E(ELEC)=94.077 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13706.901 E(kin)=2215.471 temperature=150.456 | | Etotal =-15922.372 grad(E)=19.375 E(BOND)=1116.200 E(ANGL)=709.291 | | E(DIHE)=2253.920 E(IMPR)=154.455 E(VDW )=1477.029 E(ELEC)=-21692.236 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=51.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13689.923 E(kin)=2215.790 temperature=150.477 | | Etotal =-15905.712 grad(E)=19.417 E(BOND)=1119.630 E(ANGL)=702.818 | | E(DIHE)=2256.859 E(IMPR)=158.461 E(VDW )=1475.036 E(ELEC)=-21670.579 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=46.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.339 E(kin)=13.625 temperature=0.925 | | Etotal =17.035 grad(E)=0.144 E(BOND)=23.005 E(ANGL)=13.285 | | E(DIHE)=3.990 E(IMPR)=4.166 E(VDW )=42.444 E(ELEC)=55.330 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=5.517 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13580.627 E(kin)=2238.031 temperature=151.988 | | Etotal =-15818.658 grad(E)=19.640 E(BOND)=1127.655 E(ANGL)=717.780 | | E(DIHE)=2256.597 E(IMPR)=162.175 E(VDW )=1409.298 E(ELEC)=-21543.195 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=45.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.692 E(kin)=30.425 temperature=2.066 | | Etotal =115.599 grad(E)=0.320 E(BOND)=26.526 E(ANGL)=27.835 | | E(DIHE)=4.354 E(IMPR)=6.734 E(VDW )=75.313 E(ELEC)=148.939 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13761.492 E(kin)=2204.523 temperature=149.712 | | Etotal =-15966.015 grad(E)=19.381 E(BOND)=1133.286 E(ANGL)=701.708 | | E(DIHE)=2254.468 E(IMPR)=157.513 E(VDW )=1406.948 E(ELEC)=-21670.502 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=42.965 | | 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)=-13743.269 E(kin)=2215.487 temperature=150.457 | | Etotal =-15958.756 grad(E)=19.311 E(BOND)=1108.353 E(ANGL)=699.821 | | E(DIHE)=2252.404 E(IMPR)=159.615 E(VDW )=1427.003 E(ELEC)=-21655.464 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=43.769 | | 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)=18.747 E(kin)=14.865 temperature=1.009 | | Etotal =20.128 grad(E)=0.117 E(BOND)=23.496 E(ANGL)=11.362 | | E(DIHE)=2.344 E(IMPR)=3.847 E(VDW )=22.876 E(ELEC)=25.355 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=3.949 | | 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)=-13634.841 E(kin)=2230.516 temperature=151.477 | | Etotal =-15865.357 grad(E)=19.530 E(BOND)=1121.221 E(ANGL)=711.793 | | E(DIHE)=2255.199 E(IMPR)=161.322 E(VDW )=1415.200 E(ELEC)=-21580.618 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=45.103 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.858 E(kin)=28.350 temperature=1.925 | | Etotal =115.782 grad(E)=0.311 E(BOND)=27.127 E(ANGL)=25.124 | | E(DIHE)=4.287 E(IMPR)=6.051 E(VDW )=63.447 E(ELEC)=133.430 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13756.454 E(kin)=2207.438 temperature=149.910 | | Etotal =-15963.892 grad(E)=19.235 E(BOND)=1124.738 E(ANGL)=730.975 | | E(DIHE)=2250.816 E(IMPR)=156.323 E(VDW )=1443.841 E(ELEC)=-21717.721 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=41.512 | | 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)=-13755.529 E(kin)=2207.744 temperature=149.931 | | Etotal =-15963.273 grad(E)=19.304 E(BOND)=1111.094 E(ANGL)=701.928 | | E(DIHE)=2257.543 E(IMPR)=161.842 E(VDW )=1421.512 E(ELEC)=-21667.921 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=43.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.282 E(kin)=13.954 temperature=0.948 | | Etotal =15.427 grad(E)=0.119 E(BOND)=20.166 E(ANGL)=17.916 | | E(DIHE)=3.797 E(IMPR)=5.083 E(VDW )=10.894 E(ELEC)=27.703 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13665.013 E(kin)=2224.823 temperature=151.091 | | Etotal =-15889.836 grad(E)=19.474 E(BOND)=1118.689 E(ANGL)=709.327 | | E(DIHE)=2255.785 E(IMPR)=161.452 E(VDW )=1416.778 E(ELEC)=-21602.443 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=44.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.407 E(kin)=27.363 temperature=1.858 | | Etotal =109.139 grad(E)=0.293 E(BOND)=25.939 E(ANGL)=23.915 | | E(DIHE)=4.292 E(IMPR)=5.829 E(VDW )=55.283 E(ELEC)=122.367 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00642 -0.00150 -0.01525 ang. mom. [amu A/ps] : 51434.25244 119647.41694 81947.43280 kin. ener. [Kcal/mol] : 0.08148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-14083.169 E(kin)=1849.099 temperature=125.575 | | Etotal =-15932.269 grad(E)=19.433 E(BOND)=1124.738 E(ANGL)=757.601 | | E(DIHE)=2250.816 E(IMPR)=161.320 E(VDW )=1443.841 E(ELEC)=-21717.721 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=41.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14495.085 E(kin)=1862.470 temperature=126.483 | | Etotal =-16357.555 grad(E)=17.951 E(BOND)=1050.228 E(ANGL)=615.000 | | E(DIHE)=2264.289 E(IMPR)=133.854 E(VDW )=1437.869 E(ELEC)=-21913.994 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=46.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14341.688 E(kin)=1890.854 temperature=128.410 | | Etotal =-16232.542 grad(E)=18.340 E(BOND)=1048.709 E(ANGL)=647.079 | | E(DIHE)=2262.642 E(IMPR)=146.168 E(VDW )=1417.536 E(ELEC)=-21803.198 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=43.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.983 E(kin)=28.363 temperature=1.926 | | Etotal =103.107 grad(E)=0.324 E(BOND)=24.487 E(ANGL)=26.553 | | E(DIHE)=4.317 E(IMPR)=6.890 E(VDW )=13.802 E(ELEC)=63.107 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14555.686 E(kin)=1855.414 temperature=126.004 | | Etotal =-16411.100 grad(E)=17.825 E(BOND)=1050.267 E(ANGL)=623.697 | | E(DIHE)=2253.195 E(IMPR)=140.591 E(VDW )=1575.671 E(ELEC)=-22106.125 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=47.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14538.031 E(kin)=1847.917 temperature=125.494 | | Etotal =-16385.949 grad(E)=17.877 E(BOND)=1026.254 E(ANGL)=613.569 | | E(DIHE)=2257.235 E(IMPR)=143.196 E(VDW )=1510.532 E(ELEC)=-21986.413 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=44.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.888 E(kin)=12.639 temperature=0.858 | | Etotal =18.599 grad(E)=0.150 E(BOND)=22.953 E(ANGL)=12.439 | | E(DIHE)=3.752 E(IMPR)=5.839 E(VDW )=50.348 E(ELEC)=67.220 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14439.860 E(kin)=1869.385 temperature=126.952 | | Etotal =-16309.245 grad(E)=18.109 E(BOND)=1037.481 E(ANGL)=630.324 | | E(DIHE)=2259.938 E(IMPR)=144.682 E(VDW )=1464.034 E(ELEC)=-21894.805 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=43.723 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.764 E(kin)=30.708 temperature=2.085 | | Etotal =106.639 grad(E)=0.343 E(BOND)=26.254 E(ANGL)=26.658 | | E(DIHE)=4.865 E(IMPR)=6.557 E(VDW )=59.370 E(ELEC)=112.439 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14584.744 E(kin)=1864.216 temperature=126.601 | | Etotal =-16448.960 grad(E)=17.629 E(BOND)=1034.652 E(ANGL)=600.202 | | E(DIHE)=2261.677 E(IMPR)=136.007 E(VDW )=1506.875 E(ELEC)=-22033.811 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=41.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14584.572 E(kin)=1844.557 temperature=125.266 | | Etotal =-16429.130 grad(E)=17.756 E(BOND)=1027.817 E(ANGL)=615.249 | | E(DIHE)=2255.041 E(IMPR)=143.578 E(VDW )=1548.919 E(ELEC)=-22070.268 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=44.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.121 E(kin)=12.858 temperature=0.873 | | Etotal =11.614 grad(E)=0.121 E(BOND)=16.773 E(ANGL)=9.991 | | E(DIHE)=2.658 E(IMPR)=5.302 E(VDW )=23.301 E(ELEC)=32.757 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14488.097 E(kin)=1861.109 temperature=126.390 | | Etotal =-16349.207 grad(E)=17.991 E(BOND)=1034.260 E(ANGL)=625.299 | | E(DIHE)=2258.306 E(IMPR)=144.314 E(VDW )=1492.329 E(ELEC)=-21953.293 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=44.020 | | E(COUP)=0.000 E(CARB)=0.000 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)=128.189 E(kin)=28.649 temperature=1.946 | | Etotal =104.020 grad(E)=0.333 E(BOND)=23.959 E(ANGL)=23.612 | | E(DIHE)=4.844 E(IMPR)=6.189 E(VDW )=64.281 E(ELEC)=125.010 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14533.198 E(kin)=1844.974 temperature=125.295 | | Etotal =-16378.173 grad(E)=17.768 E(BOND)=1030.291 E(ANGL)=625.694 | | E(DIHE)=2249.304 E(IMPR)=149.054 E(VDW )=1504.790 E(ELEC)=-21982.590 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=38.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14567.051 E(kin)=1833.655 temperature=124.526 | | Etotal =-16400.706 grad(E)=17.778 E(BOND)=1023.364 E(ANGL)=622.616 | | E(DIHE)=2255.472 E(IMPR)=142.575 E(VDW )=1501.409 E(ELEC)=-21994.679 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=42.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.858 E(kin)=10.816 temperature=0.735 | | Etotal =23.034 grad(E)=0.145 E(BOND)=21.745 E(ANGL)=14.851 | | E(DIHE)=4.852 E(IMPR)=5.773 E(VDW )=13.919 E(ELEC)=29.452 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=2.441 | | 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)=-14507.836 E(kin)=1854.246 temperature=125.924 | | Etotal =-16362.081 grad(E)=17.938 E(BOND)=1031.536 E(ANGL)=624.628 | | E(DIHE)=2257.597 E(IMPR)=143.880 E(VDW )=1494.599 E(ELEC)=-21963.640 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=43.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.542 E(kin)=28.038 temperature=1.904 | | Etotal =93.515 grad(E)=0.311 E(BOND)=23.896 E(ANGL)=21.786 | | E(DIHE)=4.999 E(IMPR)=6.134 E(VDW )=56.240 E(ELEC)=110.719 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=3.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.00336 -0.00621 -0.01271 ang. mom. [amu A/ps] : -7138.13056 3261.25482 -21343.88559 kin. ener. [Kcal/mol] : 0.06240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-14891.937 E(kin)=1465.419 temperature=99.519 | | Etotal =-16357.356 grad(E)=17.877 E(BOND)=1030.291 E(ANGL)=646.510 | | E(DIHE)=2249.304 E(IMPR)=149.054 E(VDW )=1504.790 E(ELEC)=-21982.590 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=38.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15315.222 E(kin)=1500.129 temperature=101.876 | | Etotal =-16815.351 grad(E)=15.737 E(BOND)=926.439 E(ANGL)=517.360 | | E(DIHE)=2263.173 E(IMPR)=130.240 E(VDW )=1512.345 E(ELEC)=-22212.708 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=42.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15149.752 E(kin)=1524.311 temperature=103.518 | | Etotal =-16674.063 grad(E)=16.338 E(BOND)=946.269 E(ANGL)=557.627 | | E(DIHE)=2254.554 E(IMPR)=134.804 E(VDW )=1491.219 E(ELEC)=-22105.353 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=41.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.485 E(kin)=27.013 temperature=1.834 | | Etotal =115.642 grad(E)=0.431 E(BOND)=26.935 E(ANGL)=26.903 | | E(DIHE)=3.829 E(IMPR)=5.911 E(VDW )=10.113 E(ELEC)=85.106 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=1.839 | | 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 662250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15398.014 E(kin)=1458.046 temperature=99.018 | | Etotal =-16856.060 grad(E)=15.671 E(BOND)=953.128 E(ANGL)=513.567 | | E(DIHE)=2256.679 E(IMPR)=135.761 E(VDW )=1643.842 E(ELEC)=-22411.127 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=46.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15363.435 E(kin)=1481.528 temperature=100.613 | | Etotal =-16844.963 grad(E)=15.786 E(BOND)=928.222 E(ANGL)=524.473 | | E(DIHE)=2256.170 E(IMPR)=132.942 E(VDW )=1586.826 E(ELEC)=-22321.530 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=42.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.043 E(kin)=13.435 temperature=0.912 | | Etotal =26.413 grad(E)=0.188 E(BOND)=17.033 E(ANGL)=9.803 | | E(DIHE)=1.944 E(IMPR)=4.478 E(VDW )=41.709 E(ELEC)=63.995 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15256.594 E(kin)=1502.919 temperature=102.065 | | Etotal =-16759.513 grad(E)=16.062 E(BOND)=937.245 E(ANGL)=541.050 | | E(DIHE)=2255.362 E(IMPR)=133.873 E(VDW )=1539.022 E(ELEC)=-22213.441 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=41.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.748 E(kin)=30.211 temperature=2.052 | | Etotal =119.737 grad(E)=0.432 E(BOND)=24.274 E(ANGL)=26.168 | | E(DIHE)=3.142 E(IMPR)=5.325 E(VDW )=56.623 E(ELEC)=131.728 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15394.419 E(kin)=1473.201 temperature=100.047 | | Etotal =-16867.620 grad(E)=15.674 E(BOND)=946.794 E(ANGL)=517.937 | | E(DIHE)=2258.529 E(IMPR)=132.542 E(VDW )=1526.549 E(ELEC)=-22291.411 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=36.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15404.021 E(kin)=1472.622 temperature=100.008 | | Etotal =-16876.643 grad(E)=15.685 E(BOND)=925.908 E(ANGL)=519.847 | | E(DIHE)=2253.102 E(IMPR)=130.530 E(VDW )=1581.177 E(ELEC)=-22334.504 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=42.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.339 E(kin)=13.089 temperature=0.889 | | Etotal =14.325 grad(E)=0.112 E(BOND)=21.675 E(ANGL)=6.908 | | E(DIHE)=2.842 E(IMPR)=3.013 E(VDW )=45.230 E(ELEC)=50.346 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15305.736 E(kin)=1492.820 temperature=101.379 | | Etotal =-16798.556 grad(E)=15.936 E(BOND)=933.466 E(ANGL)=533.983 | | E(DIHE)=2254.609 E(IMPR)=132.759 E(VDW )=1553.074 E(ELEC)=-22253.795 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=41.889 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.487 E(kin)=29.488 temperature=2.003 | | Etotal =112.584 grad(E)=0.400 E(BOND)=24.041 E(ANGL)=23.923 | | E(DIHE)=3.227 E(IMPR)=4.941 E(VDW )=56.694 E(ELEC)=125.180 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15394.847 E(kin)=1472.888 temperature=100.026 | | Etotal =-16867.734 grad(E)=15.805 E(BOND)=938.348 E(ANGL)=536.714 | | E(DIHE)=2258.785 E(IMPR)=135.016 E(VDW )=1562.936 E(ELEC)=-22346.384 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=39.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15398.937 E(kin)=1472.677 temperature=100.011 | | Etotal =-16871.614 grad(E)=15.695 E(BOND)=927.582 E(ANGL)=528.092 | | E(DIHE)=2254.003 E(IMPR)=131.738 E(VDW )=1548.680 E(ELEC)=-22308.735 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=41.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.405 E(kin)=9.738 temperature=0.661 | | Etotal =10.270 grad(E)=0.095 E(BOND)=23.184 E(ANGL)=10.648 | | E(DIHE)=2.777 E(IMPR)=5.202 E(VDW )=17.423 E(ELEC)=33.334 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=4.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15329.036 E(kin)=1487.784 temperature=101.037 | | Etotal =-16816.821 grad(E)=15.876 E(BOND)=931.995 E(ANGL)=532.510 | | E(DIHE)=2254.457 E(IMPR)=132.504 E(VDW )=1551.976 E(ELEC)=-22267.530 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=41.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.930 E(kin)=27.422 temperature=1.862 | | Etotal =102.633 grad(E)=0.365 E(BOND)=23.966 E(ANGL)=21.543 | | E(DIHE)=3.131 E(IMPR)=5.027 E(VDW )=49.902 E(ELEC)=112.233 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.00318 -0.00428 0.00291 ang. mom. [amu A/ps] : 84439.32346 -54580.59544 60230.20675 kin. ener. [Kcal/mol] : 0.01090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-15766.422 E(kin)=1101.312 temperature=74.792 | | Etotal =-16867.734 grad(E)=15.805 E(BOND)=938.348 E(ANGL)=536.714 | | E(DIHE)=2258.785 E(IMPR)=135.016 E(VDW )=1562.936 E(ELEC)=-22346.384 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=39.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16149.820 E(kin)=1123.347 temperature=76.288 | | Etotal =-17273.167 grad(E)=13.982 E(BOND)=858.721 E(ANGL)=450.720 | | E(DIHE)=2251.270 E(IMPR)=118.532 E(VDW )=1592.311 E(ELEC)=-22588.240 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=38.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16002.699 E(kin)=1151.435 temperature=78.195 | | Etotal =-17154.134 grad(E)=14.309 E(BOND)=860.156 E(ANGL)=469.133 | | E(DIHE)=2255.609 E(IMPR)=119.154 E(VDW )=1554.703 E(ELEC)=-22458.536 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=40.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.472 E(kin)=23.114 temperature=1.570 | | Etotal =99.265 grad(E)=0.401 E(BOND)=18.972 E(ANGL)=16.535 | | E(DIHE)=2.994 E(IMPR)=5.613 E(VDW )=20.025 E(ELEC)=83.363 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16220.063 E(kin)=1101.373 temperature=74.796 | | Etotal =-17321.436 grad(E)=13.669 E(BOND)=854.061 E(ANGL)=448.203 | | E(DIHE)=2250.518 E(IMPR)=112.108 E(VDW )=1707.319 E(ELEC)=-22744.592 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=45.490 | | 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)=-16190.665 E(kin)=1112.263 temperature=75.535 | | Etotal =-17302.928 grad(E)=13.755 E(BOND)=849.112 E(ANGL)=445.262 | | E(DIHE)=2249.793 E(IMPR)=110.988 E(VDW )=1665.191 E(ELEC)=-22670.579 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=42.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.682 E(kin)=10.850 temperature=0.737 | | Etotal =22.578 grad(E)=0.169 E(BOND)=18.262 E(ANGL)=7.600 | | E(DIHE)=3.481 E(IMPR)=3.134 E(VDW )=42.126 E(ELEC)=64.383 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=2.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16096.682 E(kin)=1131.849 temperature=76.865 | | Etotal =-17228.531 grad(E)=14.032 E(BOND)=854.634 E(ANGL)=457.198 | | E(DIHE)=2252.701 E(IMPR)=115.071 E(VDW )=1609.947 E(ELEC)=-22564.557 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=41.410 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.363 E(kin)=26.638 temperature=1.809 | | Etotal =103.521 grad(E)=0.414 E(BOND)=19.422 E(ANGL)=17.551 | | E(DIHE)=4.359 E(IMPR)=6.110 E(VDW )=64.340 E(ELEC)=129.568 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16237.008 E(kin)=1119.852 temperature=76.051 | | Etotal =-17356.860 grad(E)=13.367 E(BOND)=825.700 E(ANGL)=440.784 | | E(DIHE)=2256.363 E(IMPR)=100.838 E(VDW )=1658.025 E(ELEC)=-22685.552 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=40.114 | | 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)=-16229.410 E(kin)=1106.701 temperature=75.158 | | Etotal =-17336.111 grad(E)=13.634 E(BOND)=841.115 E(ANGL)=445.268 | | E(DIHE)=2250.482 E(IMPR)=111.814 E(VDW )=1680.629 E(ELEC)=-22714.041 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=43.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.837 E(kin)=8.276 temperature=0.562 | | Etotal =10.903 grad(E)=0.113 E(BOND)=15.804 E(ANGL)=7.921 | | E(DIHE)=2.539 E(IMPR)=3.989 E(VDW )=18.533 E(ELEC)=17.696 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16140.925 E(kin)=1123.467 temperature=76.296 | | Etotal =-17264.391 grad(E)=13.899 E(BOND)=850.128 E(ANGL)=453.221 | | E(DIHE)=2251.961 E(IMPR)=113.985 E(VDW )=1633.507 E(ELEC)=-22614.385 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=41.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.749 E(kin)=25.228 temperature=1.713 | | Etotal =98.772 grad(E)=0.392 E(BOND)=19.374 E(ANGL)=16.059 | | E(DIHE)=3.989 E(IMPR)=5.705 E(VDW )=63.123 E(ELEC)=127.522 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16189.109 E(kin)=1085.568 temperature=73.722 | | Etotal =-17274.677 grad(E)=13.820 E(BOND)=846.433 E(ANGL)=471.593 | | E(DIHE)=2243.657 E(IMPR)=115.542 E(VDW )=1604.005 E(ELEC)=-22603.961 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=41.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16217.404 E(kin)=1097.787 temperature=74.552 | | Etotal =-17315.192 grad(E)=13.676 E(BOND)=842.302 E(ANGL)=451.234 | | E(DIHE)=2252.179 E(IMPR)=112.377 E(VDW )=1637.916 E(ELEC)=-22657.162 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=40.814 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.738 E(kin)=7.528 temperature=0.511 | | Etotal =17.329 grad(E)=0.082 E(BOND)=15.440 E(ANGL)=8.216 | | E(DIHE)=3.112 E(IMPR)=5.501 E(VDW )=21.748 E(ELEC)=29.890 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16160.045 E(kin)=1117.047 temperature=75.860 | | Etotal =-17277.091 grad(E)=13.844 E(BOND)=848.171 E(ANGL)=452.724 | | E(DIHE)=2252.016 E(IMPR)=113.583 E(VDW )=1634.610 E(ELEC)=-22625.079 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=41.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.906 E(kin)=24.802 temperature=1.684 | | Etotal =88.746 grad(E)=0.355 E(BOND)=18.778 E(ANGL)=14.527 | | E(DIHE)=3.790 E(IMPR)=5.698 E(VDW )=55.770 E(ELEC)=112.973 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=2.841 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : 0.00780 -0.00829 -0.00358 ang. mom. [amu A/ps] : -88674.16309 -151.95093 -43341.79949 kin. ener. [Kcal/mol] : 0.04204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-16525.002 E(kin)=749.675 temperature=50.911 | | Etotal =-17274.677 grad(E)=13.820 E(BOND)=846.433 E(ANGL)=471.593 | | E(DIHE)=2243.657 E(IMPR)=115.542 E(VDW )=1604.005 E(ELEC)=-22603.961 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=41.525 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16965.893 E(kin)=746.002 temperature=50.662 | | Etotal =-17711.895 grad(E)=11.153 E(BOND)=744.564 E(ANGL)=371.105 | | E(DIHE)=2244.434 E(IMPR)=90.833 E(VDW )=1660.849 E(ELEC)=-22869.104 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=39.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16803.806 E(kin)=789.558 temperature=53.620 | | Etotal =-17593.363 grad(E)=11.724 E(BOND)=771.238 E(ANGL)=397.468 | | E(DIHE)=2241.440 E(IMPR)=101.363 E(VDW )=1608.134 E(ELEC)=-22759.583 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.127 E(kin)=29.876 temperature=2.029 | | Etotal =114.186 grad(E)=0.573 E(BOND)=22.127 E(ANGL)=21.818 | | E(DIHE)=3.313 E(IMPR)=5.567 E(VDW )=29.253 E(ELEC)=101.153 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.683 | | 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 669827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17026.776 E(kin)=738.279 temperature=50.138 | | Etotal =-17765.056 grad(E)=10.877 E(BOND)=757.874 E(ANGL)=374.525 | | E(DIHE)=2242.621 E(IMPR)=96.192 E(VDW )=1799.808 E(ELEC)=-23083.002 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=42.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16999.924 E(kin)=743.358 temperature=50.482 | | Etotal =-17743.282 grad(E)=11.040 E(BOND)=759.786 E(ANGL)=367.428 | | E(DIHE)=2243.110 E(IMPR)=96.510 E(VDW )=1734.193 E(ELEC)=-22991.810 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=42.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.805 E(kin)=9.880 temperature=0.671 | | Etotal =19.819 grad(E)=0.209 E(BOND)=17.421 E(ANGL)=8.468 | | E(DIHE)=1.365 E(IMPR)=3.069 E(VDW )=42.239 E(ELEC)=68.347 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=2.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16901.865 E(kin)=766.458 temperature=52.051 | | Etotal =-17668.323 grad(E)=11.382 E(BOND)=765.512 E(ANGL)=382.448 | | E(DIHE)=2242.275 E(IMPR)=98.936 E(VDW )=1671.163 E(ELEC)=-22875.696 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=41.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.543 E(kin)=32.073 temperature=2.178 | | Etotal =111.061 grad(E)=0.550 E(BOND)=20.720 E(ANGL)=22.349 | | E(DIHE)=2.668 E(IMPR)=5.108 E(VDW )=72.751 E(ELEC)=144.686 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17019.652 E(kin)=751.081 temperature=51.007 | | Etotal =-17770.734 grad(E)=10.823 E(BOND)=754.941 E(ANGL)=372.224 | | E(DIHE)=2243.521 E(IMPR)=99.299 E(VDW )=1692.744 E(ELEC)=-22976.239 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=39.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17025.779 E(kin)=735.781 temperature=49.968 | | Etotal =-17761.561 grad(E)=10.961 E(BOND)=764.966 E(ANGL)=370.196 | | E(DIHE)=2243.795 E(IMPR)=94.497 E(VDW )=1755.078 E(ELEC)=-23035.607 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=40.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.732 E(kin)=7.800 temperature=0.530 | | Etotal =7.980 grad(E)=0.141 E(BOND)=14.568 E(ANGL)=5.544 | | E(DIHE)=2.247 E(IMPR)=3.372 E(VDW )=32.811 E(ELEC)=33.487 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=1.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16943.170 E(kin)=756.232 temperature=51.357 | | Etotal =-17699.402 grad(E)=11.242 E(BOND)=765.330 E(ANGL)=378.364 | | E(DIHE)=2242.782 E(IMPR)=97.456 E(VDW )=1699.135 E(ELEC)=-22929.000 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=41.467 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.322 E(kin)=30.252 temperature=2.054 | | Etotal =100.876 grad(E)=0.498 E(BOND)=18.895 E(ANGL)=19.406 | | E(DIHE)=2.635 E(IMPR)=5.056 E(VDW )=73.838 E(ELEC)=141.465 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=1.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16983.700 E(kin)=728.178 temperature=49.451 | | Etotal =-17711.878 grad(E)=11.239 E(BOND)=757.814 E(ANGL)=384.293 | | E(DIHE)=2250.916 E(IMPR)=97.562 E(VDW )=1702.884 E(ELEC)=-22953.587 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=43.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17005.946 E(kin)=731.487 temperature=49.676 | | Etotal =-17737.433 grad(E)=11.032 E(BOND)=757.956 E(ANGL)=371.884 | | E(DIHE)=2249.697 E(IMPR)=97.623 E(VDW )=1697.297 E(ELEC)=-22956.884 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=40.456 | | 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)=15.658 E(kin)=7.179 temperature=0.488 | | Etotal =17.597 grad(E)=0.078 E(BOND)=16.901 E(ANGL)=7.671 | | E(DIHE)=2.128 E(IMPR)=2.196 E(VDW )=4.095 E(ELEC)=15.882 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16958.864 E(kin)=750.046 temperature=50.937 | | Etotal =-17708.910 grad(E)=11.189 E(BOND)=763.486 E(ANGL)=376.744 | | E(DIHE)=2244.511 E(IMPR)=97.498 E(VDW )=1698.675 E(ELEC)=-22935.971 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=41.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.835 E(kin)=28.532 temperature=1.938 | | Etotal =89.334 grad(E)=0.442 E(BOND)=18.692 E(ANGL)=17.465 | | E(DIHE)=3.912 E(IMPR)=4.515 E(VDW )=63.984 E(ELEC)=123.362 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 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: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 SELRPN: 779 atoms have been selected out of 4940 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 SELRPN: 4940 atoms have been selected out of 4940 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: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 SELRPN: 11 atoms have been selected out of 4940 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: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 SELRPN: 9 atoms have been selected out of 4940 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: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 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 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 SELRPN: 6 atoms have been selected out of 4940 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 96 atoms have been selected out of 4940 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 SELRPN: 101 atoms have been selected out of 4940 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4940 atoms have been selected out of 4940 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= 14820 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 velocity [A/ps] : -0.00819 0.00137 -0.00221 ang. mom. [amu A/ps] : 3475.29562 76251.69754 -16695.76724 kin. ener. [Kcal/mol] : 0.02181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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)=-17343.923 E(kin)=367.955 temperature=24.988 | | Etotal =-17711.878 grad(E)=11.239 E(BOND)=757.814 E(ANGL)=384.293 | | E(DIHE)=2250.916 E(IMPR)=97.562 E(VDW )=1702.884 E(ELEC)=-22953.587 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=43.554 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17748.064 E(kin)=384.819 temperature=26.134 | | Etotal =-18132.883 grad(E)=7.848 E(BOND)=671.651 E(ANGL)=302.900 | | E(DIHE)=2239.855 E(IMPR)=82.079 E(VDW )=1711.510 E(ELEC)=-23184.120 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=39.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17603.209 E(kin)=417.480 temperature=28.352 | | Etotal =-18020.690 grad(E)=8.520 E(BOND)=684.882 E(ANGL)=313.600 | | E(DIHE)=2244.258 E(IMPR)=85.516 E(VDW )=1675.801 E(ELEC)=-23069.727 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=40.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.414 E(kin)=28.165 temperature=1.913 | | Etotal =100.331 grad(E)=0.703 E(BOND)=14.967 E(ANGL)=15.870 | | E(DIHE)=4.276 E(IMPR)=4.318 E(VDW )=20.370 E(ELEC)=74.887 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17800.943 E(kin)=367.610 temperature=24.965 | | Etotal =-18168.553 grad(E)=7.386 E(BOND)=670.118 E(ANGL)=292.543 | | E(DIHE)=2236.858 E(IMPR)=79.253 E(VDW )=1821.456 E(ELEC)=-23313.221 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=40.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17781.132 E(kin)=373.973 temperature=25.397 | | Etotal =-18155.106 grad(E)=7.662 E(BOND)=675.543 E(ANGL)=294.170 | | E(DIHE)=2238.350 E(IMPR)=80.097 E(VDW )=1785.942 E(ELEC)=-23272.130 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=39.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.911 E(kin)=7.455 temperature=0.506 | | Etotal =14.339 grad(E)=0.246 E(BOND)=7.759 E(ANGL)=6.432 | | E(DIHE)=1.657 E(IMPR)=1.469 E(VDW )=36.206 E(ELEC)=48.099 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=0.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17692.171 E(kin)=395.727 temperature=26.874 | | Etotal =-18087.898 grad(E)=8.091 E(BOND)=680.213 E(ANGL)=303.885 | | E(DIHE)=2241.304 E(IMPR)=82.807 E(VDW )=1730.872 E(ELEC)=-23170.929 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=40.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.064 E(kin)=29.960 temperature=2.035 | | Etotal =98.249 grad(E)=0.680 E(BOND)=12.803 E(ANGL)=15.524 | | E(DIHE)=4.387 E(IMPR)=4.212 E(VDW )=62.415 E(ELEC)=119.174 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17792.556 E(kin)=373.326 temperature=25.353 | | Etotal =-18165.882 grad(E)=7.517 E(BOND)=654.621 E(ANGL)=287.129 | | E(DIHE)=2236.808 E(IMPR)=75.757 E(VDW )=1786.481 E(ELEC)=-23249.387 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=38.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17800.752 E(kin)=367.364 temperature=24.948 | | Etotal =-18168.116 grad(E)=7.565 E(BOND)=667.794 E(ANGL)=289.425 | | E(DIHE)=2236.824 E(IMPR)=79.206 E(VDW )=1804.038 E(ELEC)=-23289.410 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=39.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.123 E(kin)=5.164 temperature=0.351 | | Etotal =6.382 grad(E)=0.141 E(BOND)=6.308 E(ANGL)=5.086 | | E(DIHE)=1.385 E(IMPR)=1.898 E(VDW )=9.778 E(ELEC)=17.969 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=2.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17728.364 E(kin)=386.273 temperature=26.232 | | Etotal =-18114.637 grad(E)=7.916 E(BOND)=676.073 E(ANGL)=299.065 | | E(DIHE)=2239.811 E(IMPR)=81.606 E(VDW )=1755.261 E(ELEC)=-23210.422 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=40.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.239 E(kin)=28.037 temperature=1.904 | | Etotal =88.763 grad(E)=0.613 E(BOND)=12.522 E(ANGL)=14.688 | | E(DIHE)=4.234 E(IMPR)=3.989 E(VDW )=61.795 E(ELEC)=112.674 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17762.899 E(kin)=358.063 temperature=24.317 | | Etotal =-18120.962 grad(E)=7.986 E(BOND)=667.012 E(ANGL)=312.119 | | E(DIHE)=2235.548 E(IMPR)=84.514 E(VDW )=1727.161 E(ELEC)=-23186.394 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=35.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17782.349 E(kin)=364.313 temperature=24.741 | | Etotal =-18146.662 grad(E)=7.656 E(BOND)=668.357 E(ANGL)=295.907 | | E(DIHE)=2234.619 E(IMPR)=80.146 E(VDW )=1749.377 E(ELEC)=-23218.922 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=39.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.851 E(kin)=3.783 temperature=0.257 | | Etotal =11.148 grad(E)=0.110 E(BOND)=5.623 E(ANGL)=5.687 | | E(DIHE)=1.333 E(IMPR)=2.423 E(VDW )=24.940 E(ELEC)=31.975 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17741.861 E(kin)=380.783 temperature=25.859 | | Etotal =-18122.643 grad(E)=7.851 E(BOND)=674.144 E(ANGL)=298.275 | | E(DIHE)=2238.513 E(IMPR)=81.241 E(VDW )=1753.790 E(ELEC)=-23212.547 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=39.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.754 E(kin)=26.145 temperature=1.776 | | Etotal =78.310 grad(E)=0.546 E(BOND)=11.691 E(ANGL)=13.106 | | E(DIHE)=4.352 E(IMPR)=3.715 E(VDW )=55.009 E(ELEC)=98.948 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=2.152 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -21.64663 -10.87302 2.71436 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= 14820 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18120.962 grad(E)=7.986 E(BOND)=667.012 E(ANGL)=312.119 | | E(DIHE)=2235.548 E(IMPR)=84.514 E(VDW )=1727.161 E(ELEC)=-23186.394 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=35.331 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18128.805 grad(E)=7.702 E(BOND)=663.424 E(ANGL)=308.628 | | E(DIHE)=2235.554 E(IMPR)=83.962 E(VDW )=1727.024 E(ELEC)=-23186.446 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=35.330 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18186.545 grad(E)=5.365 E(BOND)=636.067 E(ANGL)=283.464 | | E(DIHE)=2235.653 E(IMPR)=80.476 E(VDW )=1725.885 E(ELEC)=-23186.919 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=35.320 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18232.671 grad(E)=4.382 E(BOND)=608.020 E(ANGL)=266.879 | | E(DIHE)=2236.103 E(IMPR)=81.486 E(VDW )=1724.137 E(ELEC)=-23187.871 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=35.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18249.946 grad(E)=6.666 E(BOND)=591.792 E(ANGL)=259.895 | | E(DIHE)=2235.650 E(IMPR)=91.828 E(VDW )=1722.159 E(ELEC)=-23190.120 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=35.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18255.296 grad(E)=4.256 E(BOND)=595.273 E(ANGL)=261.658 | | E(DIHE)=2235.771 E(IMPR)=79.879 E(VDW )=1722.762 E(ELEC)=-23189.384 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=35.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18283.300 grad(E)=2.247 E(BOND)=586.532 E(ANGL)=252.847 | | E(DIHE)=2235.149 E(IMPR)=74.564 E(VDW )=1720.773 E(ELEC)=-23192.387 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=35.807 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18286.334 grad(E)=2.631 E(BOND)=586.927 E(ANGL)=250.799 | | E(DIHE)=2234.915 E(IMPR)=75.326 E(VDW )=1719.973 E(ELEC)=-23193.754 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=35.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18297.417 grad(E)=2.884 E(BOND)=585.674 E(ANGL)=247.340 | | E(DIHE)=2234.883 E(IMPR)=74.382 E(VDW )=1718.213 E(ELEC)=-23197.616 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=36.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18297.465 grad(E)=2.702 E(BOND)=585.635 E(ANGL)=247.478 | | E(DIHE)=2234.879 E(IMPR)=73.915 E(VDW )=1718.316 E(ELEC)=-23197.378 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=36.278 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18308.839 grad(E)=2.993 E(BOND)=584.690 E(ANGL)=243.736 | | E(DIHE)=2235.020 E(IMPR)=74.261 E(VDW )=1716.049 E(ELEC)=-23202.671 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=36.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18308.845 grad(E)=3.058 E(BOND)=584.721 E(ANGL)=243.682 | | E(DIHE)=2235.025 E(IMPR)=74.428 E(VDW )=1716.002 E(ELEC)=-23202.787 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18323.597 grad(E)=1.896 E(BOND)=585.405 E(ANGL)=240.144 | | E(DIHE)=2234.919 E(IMPR)=70.955 E(VDW )=1713.566 E(ELEC)=-23209.183 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=37.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-18325.015 grad(E)=2.366 E(BOND)=587.024 E(ANGL)=239.474 | | E(DIHE)=2234.909 E(IMPR)=71.962 E(VDW )=1712.646 E(ELEC)=-23211.868 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=37.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18336.581 grad(E)=2.211 E(BOND)=586.087 E(ANGL)=236.418 | | E(DIHE)=2234.570 E(IMPR)=72.229 E(VDW )=1710.513 E(ELEC)=-23217.821 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=38.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-18337.045 grad(E)=2.688 E(BOND)=586.484 E(ANGL)=236.033 | | E(DIHE)=2234.501 E(IMPR)=73.568 E(VDW )=1710.045 E(ELEC)=-23219.270 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=38.147 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18350.545 grad(E)=2.260 E(BOND)=586.564 E(ANGL)=233.874 | | E(DIHE)=2234.337 E(IMPR)=71.711 E(VDW )=1707.675 E(ELEC)=-23226.950 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=38.793 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18350.750 grad(E)=2.547 E(BOND)=586.992 E(ANGL)=233.826 | | E(DIHE)=2234.326 E(IMPR)=72.381 E(VDW )=1707.395 E(ELEC)=-23228.016 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=38.888 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18366.744 grad(E)=1.814 E(BOND)=584.527 E(ANGL)=231.971 | | E(DIHE)=2233.925 E(IMPR)=71.348 E(VDW )=1705.585 E(ELEC)=-23236.818 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=39.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18368.322 grad(E)=2.347 E(BOND)=585.217 E(ANGL)=232.479 | | E(DIHE)=2233.797 E(IMPR)=72.745 E(VDW )=1705.051 E(ELEC)=-23240.563 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=39.743 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18380.438 grad(E)=2.815 E(BOND)=585.765 E(ANGL)=230.373 | | E(DIHE)=2234.327 E(IMPR)=73.621 E(VDW )=1704.050 E(ELEC)=-23252.336 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=40.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18380.884 grad(E)=2.340 E(BOND)=584.885 E(ANGL)=230.378 | | E(DIHE)=2234.226 E(IMPR)=72.365 E(VDW )=1704.120 E(ELEC)=-23250.475 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=40.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18380.587 grad(E)=4.451 E(BOND)=588.752 E(ANGL)=228.906 | | E(DIHE)=2234.314 E(IMPR)=79.065 E(VDW )=1704.230 E(ELEC)=-23260.128 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=40.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-18387.049 grad(E)=1.855 E(BOND)=585.570 E(ANGL)=228.964 | | E(DIHE)=2234.245 E(IMPR)=71.467 E(VDW )=1704.043 E(ELEC)=-23255.252 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=40.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18392.470 grad(E)=1.250 E(BOND)=585.115 E(ANGL)=228.084 | | E(DIHE)=2233.909 E(IMPR)=70.181 E(VDW )=1704.356 E(ELEC)=-23257.978 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=40.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18393.495 grad(E)=1.677 E(BOND)=585.507 E(ANGL)=227.914 | | E(DIHE)=2233.721 E(IMPR)=70.677 E(VDW )=1704.626 E(ELEC)=-23259.781 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=40.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18400.901 grad(E)=1.393 E(BOND)=583.925 E(ANGL)=226.894 | | E(DIHE)=2233.856 E(IMPR)=69.658 E(VDW )=1705.560 E(ELEC)=-23264.160 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=39.823 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-18402.365 grad(E)=2.046 E(BOND)=583.960 E(ANGL)=226.938 | | E(DIHE)=2233.982 E(IMPR)=70.495 E(VDW )=1706.334 E(ELEC)=-23267.147 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=39.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18407.759 grad(E)=2.744 E(BOND)=583.437 E(ANGL)=226.759 | | E(DIHE)=2233.927 E(IMPR)=73.742 E(VDW )=1708.580 E(ELEC)=-23276.660 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=38.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-18408.737 grad(E)=1.886 E(BOND)=583.130 E(ANGL)=226.519 | | E(DIHE)=2233.931 E(IMPR)=71.178 E(VDW )=1707.876 E(ELEC)=-23273.986 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=39.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18415.091 grad(E)=1.303 E(BOND)=582.614 E(ANGL)=226.122 | | E(DIHE)=2233.949 E(IMPR)=70.253 E(VDW )=1709.424 E(ELEC)=-23279.877 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=38.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18415.289 grad(E)=1.527 E(BOND)=582.893 E(ANGL)=226.246 | | E(DIHE)=2233.964 E(IMPR)=70.538 E(VDW )=1709.786 E(ELEC)=-23281.115 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=38.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18418.211 grad(E)=2.255 E(BOND)=583.079 E(ANGL)=226.226 | | E(DIHE)=2233.684 E(IMPR)=71.275 E(VDW )=1711.036 E(ELEC)=-23285.725 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=38.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18418.544 grad(E)=1.669 E(BOND)=582.863 E(ANGL)=226.129 | | E(DIHE)=2233.749 E(IMPR)=70.357 E(VDW )=1710.715 E(ELEC)=-23284.610 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=38.549 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18422.792 grad(E)=1.126 E(BOND)=582.914 E(ANGL)=226.069 | | E(DIHE)=2233.426 E(IMPR)=69.523 E(VDW )=1711.685 E(ELEC)=-23288.483 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=38.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18423.229 grad(E)=1.445 E(BOND)=583.315 E(ANGL)=226.291 | | E(DIHE)=2233.294 E(IMPR)=69.888 E(VDW )=1712.147 E(ELEC)=-23290.181 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=38.320 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18428.116 grad(E)=1.282 E(BOND)=583.299 E(ANGL)=225.982 | | E(DIHE)=2233.272 E(IMPR)=69.385 E(VDW )=1713.432 E(ELEC)=-23295.336 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=38.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18428.996 grad(E)=1.889 E(BOND)=583.894 E(ANGL)=226.209 | | E(DIHE)=2233.276 E(IMPR)=70.153 E(VDW )=1714.334 E(ELEC)=-23298.629 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=38.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18432.292 grad(E)=2.300 E(BOND)=586.309 E(ANGL)=226.998 | | E(DIHE)=2233.199 E(IMPR)=70.566 E(VDW )=1717.075 E(ELEC)=-23308.028 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=37.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18433.034 grad(E)=1.507 E(BOND)=585.302 E(ANGL)=226.579 | | E(DIHE)=2233.215 E(IMPR)=69.247 E(VDW )=1716.209 E(ELEC)=-23305.216 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=37.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18437.015 grad(E)=1.046 E(BOND)=585.751 E(ANGL)=226.243 | | E(DIHE)=2233.032 E(IMPR)=68.737 E(VDW )=1717.517 E(ELEC)=-23309.810 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=37.882 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18438.755 grad(E)=1.412 E(BOND)=587.381 E(ANGL)=226.485 | | E(DIHE)=2232.839 E(IMPR)=69.318 E(VDW )=1719.245 E(ELEC)=-23315.436 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=37.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18443.409 grad(E)=1.531 E(BOND)=587.729 E(ANGL)=226.231 | | E(DIHE)=2232.703 E(IMPR)=69.434 E(VDW )=1721.880 E(ELEC)=-23322.648 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=37.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18443.434 grad(E)=1.423 E(BOND)=587.618 E(ANGL)=226.195 | | E(DIHE)=2232.708 E(IMPR)=69.245 E(VDW )=1721.689 E(ELEC)=-23322.158 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=37.848 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-18447.340 grad(E)=1.670 E(BOND)=587.202 E(ANGL)=225.515 | | E(DIHE)=2232.589 E(IMPR)=69.101 E(VDW )=1724.522 E(ELEC)=-23327.607 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=37.903 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18447.449 grad(E)=1.418 E(BOND)=587.087 E(ANGL)=225.504 | | E(DIHE)=2232.603 E(IMPR)=68.771 E(VDW )=1724.101 E(ELEC)=-23326.839 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=37.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18450.366 grad(E)=1.573 E(BOND)=587.473 E(ANGL)=224.733 | | E(DIHE)=2232.483 E(IMPR)=68.910 E(VDW )=1726.686 E(ELEC)=-23332.167 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=37.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18450.592 grad(E)=1.204 E(BOND)=587.219 E(ANGL)=224.784 | | E(DIHE)=2232.502 E(IMPR)=68.359 E(VDW )=1726.120 E(ELEC)=-23331.047 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=37.950 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18453.594 grad(E)=0.999 E(BOND)=587.407 E(ANGL)=224.254 | | E(DIHE)=2232.575 E(IMPR)=68.023 E(VDW )=1727.604 E(ELEC)=-23335.033 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=38.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18453.942 grad(E)=1.359 E(BOND)=587.811 E(ANGL)=224.204 | | E(DIHE)=2232.616 E(IMPR)=68.374 E(VDW )=1728.338 E(ELEC)=-23336.921 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=38.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18456.138 grad(E)=1.777 E(BOND)=587.697 E(ANGL)=224.057 | | E(DIHE)=2232.644 E(IMPR)=69.181 E(VDW )=1730.704 E(ELEC)=-23342.159 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=38.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-18456.433 grad(E)=1.275 E(BOND)=587.595 E(ANGL)=223.998 | | E(DIHE)=2232.632 E(IMPR)=68.373 E(VDW )=1730.080 E(ELEC)=-23340.820 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=38.126 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18459.607 grad(E)=0.842 E(BOND)=586.115 E(ANGL)=223.677 | | E(DIHE)=2232.320 E(IMPR)=68.084 E(VDW )=1731.760 E(ELEC)=-23343.282 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=38.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18460.382 grad(E)=1.122 E(BOND)=585.565 E(ANGL)=223.830 | | E(DIHE)=2232.092 E(IMPR)=68.446 E(VDW )=1733.156 E(ELEC)=-23345.230 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=38.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18462.313 grad(E)=1.872 E(BOND)=584.600 E(ANGL)=222.555 | | E(DIHE)=2232.134 E(IMPR)=69.521 E(VDW )=1735.769 E(ELEC)=-23348.683 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=38.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18462.616 grad(E)=1.335 E(BOND)=584.689 E(ANGL)=222.790 | | E(DIHE)=2232.118 E(IMPR)=68.724 E(VDW )=1735.049 E(ELEC)=-23347.756 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=38.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18464.702 grad(E)=1.034 E(BOND)=584.887 E(ANGL)=221.941 | | E(DIHE)=2232.251 E(IMPR)=68.375 E(VDW )=1737.045 E(ELEC)=-23351.004 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=38.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18464.712 grad(E)=0.967 E(BOND)=584.843 E(ANGL)=221.972 | | E(DIHE)=2232.242 E(IMPR)=68.318 E(VDW )=1736.919 E(ELEC)=-23350.804 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=38.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18466.395 grad(E)=0.704 E(BOND)=585.244 E(ANGL)=221.866 | | E(DIHE)=2232.171 E(IMPR)=68.019 E(VDW )=1737.862 E(ELEC)=-23353.295 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=38.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-18467.056 grad(E)=1.026 E(BOND)=586.067 E(ANGL)=221.973 | | E(DIHE)=2232.101 E(IMPR)=68.262 E(VDW )=1738.959 E(ELEC)=-23356.111 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=38.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18468.930 grad(E)=1.469 E(BOND)=587.333 E(ANGL)=222.187 | | E(DIHE)=2231.961 E(IMPR)=68.283 E(VDW )=1740.969 E(ELEC)=-23361.292 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=38.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18469.009 grad(E)=1.211 E(BOND)=587.042 E(ANGL)=222.095 | | E(DIHE)=2231.982 E(IMPR)=68.037 E(VDW )=1740.624 E(ELEC)=-23360.426 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=38.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18471.203 grad(E)=0.886 E(BOND)=587.664 E(ANGL)=221.821 | | E(DIHE)=2231.853 E(IMPR)=67.655 E(VDW )=1742.333 E(ELEC)=-23364.168 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=38.217 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18471.237 grad(E)=0.995 E(BOND)=587.815 E(ANGL)=221.824 | | E(DIHE)=2231.837 E(IMPR)=67.759 E(VDW )=1742.581 E(ELEC)=-23364.694 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=38.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18473.318 grad(E)=0.681 E(BOND)=587.772 E(ANGL)=220.850 | | E(DIHE)=2231.993 E(IMPR)=67.461 E(VDW )=1743.923 E(ELEC)=-23367.012 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=38.177 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18473.663 grad(E)=0.913 E(BOND)=588.047 E(ANGL)=220.455 | | E(DIHE)=2232.098 E(IMPR)=67.646 E(VDW )=1744.762 E(ELEC)=-23368.410 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=38.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-18475.390 grad(E)=1.210 E(BOND)=588.109 E(ANGL)=220.277 | | E(DIHE)=2232.116 E(IMPR)=67.798 E(VDW )=1746.547 E(ELEC)=-23371.912 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=38.076 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18475.430 grad(E)=1.045 E(BOND)=588.035 E(ANGL)=220.261 | | E(DIHE)=2232.112 E(IMPR)=67.629 E(VDW )=1746.306 E(ELEC)=-23371.453 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=38.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18477.239 grad(E)=0.897 E(BOND)=588.097 E(ANGL)=220.642 | | E(DIHE)=2232.010 E(IMPR)=67.524 E(VDW )=1747.889 E(ELEC)=-23374.965 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=38.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18477.240 grad(E)=0.918 E(BOND)=588.109 E(ANGL)=220.658 | | E(DIHE)=2232.008 E(IMPR)=67.545 E(VDW )=1747.928 E(ELEC)=-23375.049 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=38.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18479.013 grad(E)=0.796 E(BOND)=587.678 E(ANGL)=220.631 | | E(DIHE)=2231.929 E(IMPR)=67.544 E(VDW )=1749.368 E(ELEC)=-23377.599 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=37.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18479.150 grad(E)=1.033 E(BOND)=587.667 E(ANGL)=220.715 | | E(DIHE)=2231.904 E(IMPR)=67.783 E(VDW )=1749.909 E(ELEC)=-23378.527 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=37.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18480.256 grad(E)=1.363 E(BOND)=587.305 E(ANGL)=220.470 | | E(DIHE)=2231.866 E(IMPR)=68.129 E(VDW )=1752.002 E(ELEC)=-23381.401 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=37.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18480.494 grad(E)=0.910 E(BOND)=587.314 E(ANGL)=220.481 | | E(DIHE)=2231.874 E(IMPR)=67.642 E(VDW )=1751.370 E(ELEC)=-23380.552 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=37.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18482.015 grad(E)=0.646 E(BOND)=586.762 E(ANGL)=220.075 | | E(DIHE)=2231.867 E(IMPR)=67.374 E(VDW )=1752.481 E(ELEC)=-23381.972 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=37.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18482.405 grad(E)=0.909 E(BOND)=586.560 E(ANGL)=219.920 | | E(DIHE)=2231.868 E(IMPR)=67.522 E(VDW )=1753.422 E(ELEC)=-23383.137 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=37.992 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18483.298 grad(E)=1.593 E(BOND)=586.289 E(ANGL)=219.890 | | E(DIHE)=2231.751 E(IMPR)=67.954 E(VDW )=1755.795 E(ELEC)=-23386.477 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=38.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-18483.647 grad(E)=0.993 E(BOND)=586.269 E(ANGL)=219.825 | | E(DIHE)=2231.788 E(IMPR)=67.359 E(VDW )=1754.959 E(ELEC)=-23385.322 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18484.996 grad(E)=0.708 E(BOND)=586.281 E(ANGL)=219.906 | | E(DIHE)=2231.709 E(IMPR)=67.025 E(VDW )=1756.676 E(ELEC)=-23388.080 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=38.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18485.006 grad(E)=0.768 E(BOND)=586.309 E(ANGL)=219.931 | | E(DIHE)=2231.703 E(IMPR)=67.059 E(VDW )=1756.841 E(ELEC)=-23388.339 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=38.058 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18486.184 grad(E)=0.531 E(BOND)=586.418 E(ANGL)=219.857 | | E(DIHE)=2231.703 E(IMPR)=66.987 E(VDW )=1757.946 E(ELEC)=-23390.583 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=38.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-18486.477 grad(E)=0.731 E(BOND)=586.708 E(ANGL)=219.921 | | E(DIHE)=2231.710 E(IMPR)=67.221 E(VDW )=1758.853 E(ELEC)=-23392.387 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=38.102 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18487.902 grad(E)=0.808 E(BOND)=587.019 E(ANGL)=219.687 | | E(DIHE)=2231.669 E(IMPR)=67.128 E(VDW )=1760.623 E(ELEC)=-23395.538 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18487.909 grad(E)=0.867 E(BOND)=587.072 E(ANGL)=219.688 | | E(DIHE)=2231.667 E(IMPR)=67.168 E(VDW )=1760.760 E(ELEC)=-23395.777 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=38.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18489.151 grad(E)=0.976 E(BOND)=587.665 E(ANGL)=219.228 | | E(DIHE)=2231.525 E(IMPR)=67.642 E(VDW )=1762.702 E(ELEC)=-23399.439 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=38.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18489.173 grad(E)=0.856 E(BOND)=587.562 E(ANGL)=219.259 | | E(DIHE)=2231.541 E(IMPR)=67.482 E(VDW )=1762.470 E(ELEC)=-23399.011 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=38.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18490.704 grad(E)=0.645 E(BOND)=588.208 E(ANGL)=218.889 | | E(DIHE)=2231.580 E(IMPR)=67.339 E(VDW )=1764.224 E(ELEC)=-23402.476 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=38.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18490.799 grad(E)=0.806 E(BOND)=588.532 E(ANGL)=218.847 | | E(DIHE)=2231.597 E(IMPR)=67.462 E(VDW )=1764.793 E(ELEC)=-23403.573 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=38.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18491.757 grad(E)=1.227 E(BOND)=589.342 E(ANGL)=218.771 | | E(DIHE)=2231.621 E(IMPR)=67.836 E(VDW )=1767.056 E(ELEC)=-23407.957 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=38.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-18491.877 grad(E)=0.898 E(BOND)=589.073 E(ANGL)=218.740 | | E(DIHE)=2231.612 E(IMPR)=67.516 E(VDW )=1766.483 E(ELEC)=-23406.863 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=38.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18493.039 grad(E)=0.670 E(BOND)=589.455 E(ANGL)=218.910 | | E(DIHE)=2231.464 E(IMPR)=67.381 E(VDW )=1768.232 E(ELEC)=-23410.097 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=38.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18493.045 grad(E)=0.722 E(BOND)=589.510 E(ANGL)=218.938 | | E(DIHE)=2231.452 E(IMPR)=67.418 E(VDW )=1768.381 E(ELEC)=-23410.367 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=38.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18494.093 grad(E)=0.583 E(BOND)=589.221 E(ANGL)=218.990 | | E(DIHE)=2231.411 E(IMPR)=67.196 E(VDW )=1769.579 E(ELEC)=-23412.092 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=38.125 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18494.280 grad(E)=0.836 E(BOND)=589.179 E(ANGL)=219.113 | | E(DIHE)=2231.389 E(IMPR)=67.270 E(VDW )=1770.352 E(ELEC)=-23413.185 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=38.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18494.903 grad(E)=1.246 E(BOND)=588.694 E(ANGL)=219.198 | | E(DIHE)=2231.361 E(IMPR)=67.490 E(VDW )=1772.411 E(ELEC)=-23415.635 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=38.136 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18495.106 grad(E)=0.787 E(BOND)=588.794 E(ANGL)=219.126 | | E(DIHE)=2231.369 E(IMPR)=67.127 E(VDW )=1771.722 E(ELEC)=-23414.827 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=38.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18496.197 grad(E)=0.529 E(BOND)=588.305 E(ANGL)=219.004 | | E(DIHE)=2231.336 E(IMPR)=66.935 E(VDW )=1773.037 E(ELEC)=-23416.353 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=38.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18496.528 grad(E)=0.713 E(BOND)=588.075 E(ANGL)=219.024 | | E(DIHE)=2231.313 E(IMPR)=67.032 E(VDW )=1774.283 E(ELEC)=-23417.770 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=38.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18497.824 grad(E)=0.678 E(BOND)=587.933 E(ANGL)=219.070 | | E(DIHE)=2231.546 E(IMPR)=66.706 E(VDW )=1776.410 E(ELEC)=-23421.086 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=38.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18497.842 grad(E)=0.761 E(BOND)=587.957 E(ANGL)=219.105 | | E(DIHE)=2231.578 E(IMPR)=66.733 E(VDW )=1776.690 E(ELEC)=-23421.514 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=38.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18498.472 grad(E)=1.207 E(BOND)=588.199 E(ANGL)=219.502 | | E(DIHE)=2231.477 E(IMPR)=67.250 E(VDW )=1779.142 E(ELEC)=-23425.703 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=38.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-18498.706 grad(E)=0.752 E(BOND)=588.028 E(ANGL)=219.312 | | E(DIHE)=2231.509 E(IMPR)=66.784 E(VDW )=1778.295 E(ELEC)=-23424.273 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=38.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18499.711 grad(E)=0.559 E(BOND)=588.111 E(ANGL)=219.413 | | E(DIHE)=2231.445 E(IMPR)=66.650 E(VDW )=1779.909 E(ELEC)=-23426.867 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=38.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18499.744 grad(E)=0.661 E(BOND)=588.180 E(ANGL)=219.470 | | E(DIHE)=2231.433 E(IMPR)=66.709 E(VDW )=1780.266 E(ELEC)=-23427.433 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=38.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18500.658 grad(E)=0.663 E(BOND)=588.080 E(ANGL)=219.177 | | E(DIHE)=2231.534 E(IMPR)=66.710 E(VDW )=1781.845 E(ELEC)=-23429.687 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=38.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18500.678 grad(E)=0.769 E(BOND)=588.095 E(ANGL)=219.150 | | E(DIHE)=2231.553 E(IMPR)=66.786 E(VDW )=1782.123 E(ELEC)=-23430.079 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=38.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18501.627 grad(E)=0.649 E(BOND)=588.357 E(ANGL)=218.847 | | E(DIHE)=2231.608 E(IMPR)=66.910 E(VDW )=1784.046 E(ELEC)=-23433.187 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=38.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-18501.627 grad(E)=0.659 E(BOND)=588.365 E(ANGL)=218.844 | | E(DIHE)=2231.609 E(IMPR)=66.920 E(VDW )=1784.076 E(ELEC)=-23433.235 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=38.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18502.595 grad(E)=0.512 E(BOND)=588.928 E(ANGL)=218.759 | | E(DIHE)=2231.588 E(IMPR)=66.948 E(VDW )=1785.575 E(ELEC)=-23436.182 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=38.296 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18502.771 grad(E)=0.728 E(BOND)=589.437 E(ANGL)=218.804 | | E(DIHE)=2231.579 E(IMPR)=67.140 E(VDW )=1786.558 E(ELEC)=-23438.087 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=38.302 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18503.173 grad(E)=1.350 E(BOND)=590.716 E(ANGL)=218.857 | | E(DIHE)=2231.606 E(IMPR)=67.769 E(VDW )=1788.980 E(ELEC)=-23442.853 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=38.297 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-18503.466 grad(E)=0.768 E(BOND)=590.147 E(ANGL)=218.792 | | E(DIHE)=2231.594 E(IMPR)=67.197 E(VDW )=1788.019 E(ELEC)=-23440.980 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=38.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18504.392 grad(E)=0.502 E(BOND)=590.584 E(ANGL)=218.644 | | E(DIHE)=2231.611 E(IMPR)=67.101 E(VDW )=1789.417 E(ELEC)=-23443.532 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=38.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18504.509 grad(E)=0.648 E(BOND)=590.902 E(ANGL)=218.631 | | E(DIHE)=2231.622 E(IMPR)=67.218 E(VDW )=1790.129 E(ELEC)=-23444.814 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=38.316 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18505.396 grad(E)=0.579 E(BOND)=590.638 E(ANGL)=218.450 | | E(DIHE)=2231.568 E(IMPR)=67.057 E(VDW )=1791.697 E(ELEC)=-23446.709 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=38.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18505.430 grad(E)=0.701 E(BOND)=590.622 E(ANGL)=218.437 | | E(DIHE)=2231.556 E(IMPR)=67.108 E(VDW )=1792.075 E(ELEC)=-23447.159 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=38.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18505.980 grad(E)=0.993 E(BOND)=590.066 E(ANGL)=218.462 | | E(DIHE)=2231.507 E(IMPR)=67.265 E(VDW )=1794.049 E(ELEC)=-23449.321 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=38.401 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-18506.086 grad(E)=0.679 E(BOND)=590.181 E(ANGL)=218.425 | | E(DIHE)=2231.520 E(IMPR)=67.040 E(VDW )=1793.477 E(ELEC)=-23448.702 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=38.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18506.953 grad(E)=0.456 E(BOND)=589.750 E(ANGL)=218.552 | | E(DIHE)=2231.522 E(IMPR)=66.881 E(VDW )=1794.751 E(ELEC)=-23450.324 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=38.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18507.113 grad(E)=0.610 E(BOND)=589.598 E(ANGL)=218.718 | | E(DIHE)=2231.526 E(IMPR)=66.941 E(VDW )=1795.589 E(ELEC)=-23451.373 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=38.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18508.087 grad(E)=0.571 E(BOND)=589.349 E(ANGL)=218.911 | | E(DIHE)=2231.414 E(IMPR)=66.812 E(VDW )=1797.167 E(ELEC)=-23453.651 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=38.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-18508.121 grad(E)=0.687 E(BOND)=589.347 E(ANGL)=218.989 | | E(DIHE)=2231.391 E(IMPR)=66.867 E(VDW )=1797.530 E(ELEC)=-23454.165 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=38.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18508.853 grad(E)=0.843 E(BOND)=589.367 E(ANGL)=218.889 | | E(DIHE)=2231.243 E(IMPR)=67.176 E(VDW )=1799.258 E(ELEC)=-23456.726 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=38.369 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18508.912 grad(E)=0.644 E(BOND)=589.318 E(ANGL)=218.879 | | E(DIHE)=2231.274 E(IMPR)=66.979 E(VDW )=1798.881 E(ELEC)=-23456.176 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18509.718 grad(E)=0.510 E(BOND)=589.294 E(ANGL)=218.516 | | E(DIHE)=2231.239 E(IMPR)=67.084 E(VDW )=1800.061 E(ELEC)=-23457.768 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=38.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18509.740 grad(E)=0.596 E(BOND)=589.326 E(ANGL)=218.469 | | E(DIHE)=2231.234 E(IMPR)=67.169 E(VDW )=1800.291 E(ELEC)=-23458.074 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=38.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18510.364 grad(E)=0.782 E(BOND)=589.548 E(ANGL)=218.244 | | E(DIHE)=2231.358 E(IMPR)=67.204 E(VDW )=1801.557 E(ELEC)=-23460.062 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=38.394 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18510.372 grad(E)=0.697 E(BOND)=589.509 E(ANGL)=218.257 | | E(DIHE)=2231.345 E(IMPR)=67.156 E(VDW )=1801.422 E(ELEC)=-23459.852 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=38.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18510.982 grad(E)=0.598 E(BOND)=589.927 E(ANGL)=218.276 | | E(DIHE)=2231.388 E(IMPR)=66.977 E(VDW )=1802.616 E(ELEC)=-23461.989 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=38.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18510.983 grad(E)=0.577 E(BOND)=589.908 E(ANGL)=218.272 | | E(DIHE)=2231.387 E(IMPR)=66.969 E(VDW )=1802.574 E(ELEC)=-23461.915 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18511.612 grad(E)=0.410 E(BOND)=590.180 E(ANGL)=218.298 | | E(DIHE)=2231.297 E(IMPR)=66.862 E(VDW )=1803.405 E(ELEC)=-23463.562 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=38.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-18511.835 grad(E)=0.581 E(BOND)=590.612 E(ANGL)=218.418 | | E(DIHE)=2231.207 E(IMPR)=66.913 E(VDW )=1804.287 E(ELEC)=-23465.284 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=38.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18512.337 grad(E)=1.003 E(BOND)=591.032 E(ANGL)=218.251 | | E(DIHE)=2231.345 E(IMPR)=67.282 E(VDW )=1806.076 E(ELEC)=-23468.313 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=38.520 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-18512.439 grad(E)=0.691 E(BOND)=590.863 E(ANGL)=218.268 | | E(DIHE)=2231.303 E(IMPR)=67.015 E(VDW )=1805.551 E(ELEC)=-23467.433 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=38.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18513.127 grad(E)=0.486 E(BOND)=591.005 E(ANGL)=218.114 | | E(DIHE)=2231.392 E(IMPR)=66.985 E(VDW )=1806.846 E(ELEC)=-23469.412 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=38.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18513.140 grad(E)=0.553 E(BOND)=591.052 E(ANGL)=218.105 | | E(DIHE)=2231.407 E(IMPR)=67.031 E(VDW )=1807.054 E(ELEC)=-23469.728 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=38.559 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18513.801 grad(E)=0.381 E(BOND)=590.999 E(ANGL)=217.992 | | E(DIHE)=2231.389 E(IMPR)=66.976 E(VDW )=1808.036 E(ELEC)=-23471.176 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=38.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-18513.990 grad(E)=0.525 E(BOND)=591.082 E(ANGL)=217.975 | | E(DIHE)=2231.377 E(IMPR)=67.082 E(VDW )=1808.922 E(ELEC)=-23472.465 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-18514.669 grad(E)=0.649 E(BOND)=591.103 E(ANGL)=218.352 | | E(DIHE)=2231.387 E(IMPR)=66.997 E(VDW )=1810.680 E(ELEC)=-23475.238 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=38.601 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18514.678 grad(E)=0.580 E(BOND)=591.079 E(ANGL)=218.299 | | E(DIHE)=2231.385 E(IMPR)=66.967 E(VDW )=1810.498 E(ELEC)=-23474.954 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=38.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-18515.166 grad(E)=0.728 E(BOND)=591.007 E(ANGL)=218.679 | | E(DIHE)=2231.433 E(IMPR)=67.074 E(VDW )=1812.008 E(ELEC)=-23477.328 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=38.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-18515.211 grad(E)=0.549 E(BOND)=590.992 E(ANGL)=218.574 | | E(DIHE)=2231.422 E(IMPR)=66.952 E(VDW )=1811.666 E(ELEC)=-23476.795 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=38.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18515.834 grad(E)=0.425 E(BOND)=590.716 E(ANGL)=218.626 | | E(DIHE)=2231.561 E(IMPR)=66.701 E(VDW )=1812.618 E(ELEC)=-23477.983 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=38.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18515.899 grad(E)=0.563 E(BOND)=590.657 E(ANGL)=218.689 | | E(DIHE)=2231.624 E(IMPR)=66.683 E(VDW )=1813.044 E(ELEC)=-23478.506 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=38.556 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18516.314 grad(E)=0.879 E(BOND)=590.324 E(ANGL)=218.558 | | E(DIHE)=2231.675 E(IMPR)=66.728 E(VDW )=1814.330 E(ELEC)=-23479.882 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=38.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-18516.391 grad(E)=0.609 E(BOND)=590.385 E(ANGL)=218.573 | | E(DIHE)=2231.660 E(IMPR)=66.585 E(VDW )=1813.962 E(ELEC)=-23479.493 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=38.526 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18516.983 grad(E)=0.433 E(BOND)=590.251 E(ANGL)=218.427 | | E(DIHE)=2231.587 E(IMPR)=66.533 E(VDW )=1814.846 E(ELEC)=-23480.586 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18517.008 grad(E)=0.519 E(BOND)=590.251 E(ANGL)=218.411 | | E(DIHE)=2231.569 E(IMPR)=66.583 E(VDW )=1815.071 E(ELEC)=-23480.860 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=38.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18517.547 grad(E)=0.488 E(BOND)=590.460 E(ANGL)=218.426 | | E(DIHE)=2231.599 E(IMPR)=66.530 E(VDW )=1815.861 E(ELEC)=-23482.271 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=38.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18517.570 grad(E)=0.598 E(BOND)=590.543 E(ANGL)=218.449 | | E(DIHE)=2231.608 E(IMPR)=66.576 E(VDW )=1816.065 E(ELEC)=-23482.631 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=38.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18517.947 grad(E)=0.724 E(BOND)=591.153 E(ANGL)=218.552 | | E(DIHE)=2231.657 E(IMPR)=66.584 E(VDW )=1817.041 E(ELEC)=-23484.644 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=38.401 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-18517.993 grad(E)=0.524 E(BOND)=590.978 E(ANGL)=218.511 | | E(DIHE)=2231.644 E(IMPR)=66.488 E(VDW )=1816.798 E(ELEC)=-23484.146 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=38.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18518.476 grad(E)=0.353 E(BOND)=591.305 E(ANGL)=218.435 | | E(DIHE)=2231.606 E(IMPR)=66.434 E(VDW )=1817.309 E(ELEC)=-23485.309 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=38.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-18518.635 grad(E)=0.472 E(BOND)=591.739 E(ANGL)=218.427 | | E(DIHE)=2231.571 E(IMPR)=66.502 E(VDW )=1817.824 E(ELEC)=-23486.463 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18519.242 grad(E)=0.457 E(BOND)=592.041 E(ANGL)=218.200 | | E(DIHE)=2231.603 E(IMPR)=66.470 E(VDW )=1818.567 E(ELEC)=-23487.912 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18519.258 grad(E)=0.536 E(BOND)=592.128 E(ANGL)=218.176 | | E(DIHE)=2231.610 E(IMPR)=66.509 E(VDW )=1818.712 E(ELEC)=-23488.189 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=38.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-18519.672 grad(E)=0.710 E(BOND)=592.593 E(ANGL)=218.112 | | E(DIHE)=2231.583 E(IMPR)=66.851 E(VDW )=1819.460 E(ELEC)=-23490.051 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=38.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-18519.725 grad(E)=0.514 E(BOND)=592.444 E(ANGL)=218.107 | | E(DIHE)=2231.589 E(IMPR)=66.669 E(VDW )=1819.269 E(ELEC)=-23489.585 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=38.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18520.225 grad(E)=0.417 E(BOND)=592.708 E(ANGL)=218.238 | | E(DIHE)=2231.537 E(IMPR)=66.621 E(VDW )=1819.704 E(ELEC)=-23490.820 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=38.437 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18520.241 grad(E)=0.494 E(BOND)=592.789 E(ANGL)=218.283 | | E(DIHE)=2231.527 E(IMPR)=66.657 E(VDW )=1819.799 E(ELEC)=-23491.085 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=38.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18520.717 grad(E)=0.532 E(BOND)=592.892 E(ANGL)=218.443 | | E(DIHE)=2231.496 E(IMPR)=66.610 E(VDW )=1820.195 E(ELEC)=-23492.197 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=38.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18520.717 grad(E)=0.523 E(BOND)=592.888 E(ANGL)=218.439 | | E(DIHE)=2231.496 E(IMPR)=66.607 E(VDW )=1820.189 E(ELEC)=-23492.179 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=38.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18521.142 grad(E)=0.548 E(BOND)=592.578 E(ANGL)=218.373 | | E(DIHE)=2231.431 E(IMPR)=66.764 E(VDW )=1820.594 E(ELEC)=-23492.768 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=38.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18521.147 grad(E)=0.494 E(BOND)=592.598 E(ANGL)=218.374 | | E(DIHE)=2231.437 E(IMPR)=66.721 E(VDW )=1820.555 E(ELEC)=-23492.713 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=38.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18521.651 grad(E)=0.339 E(BOND)=592.072 E(ANGL)=218.116 | | E(DIHE)=2231.468 E(IMPR)=66.604 E(VDW )=1820.937 E(ELEC)=-23492.723 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=38.581 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18521.702 grad(E)=0.436 E(BOND)=591.897 E(ANGL)=218.033 | | E(DIHE)=2231.482 E(IMPR)=66.625 E(VDW )=1821.107 E(ELEC)=-23492.725 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=38.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18522.216 grad(E)=0.430 E(BOND)=591.560 E(ANGL)=217.880 | | E(DIHE)=2231.427 E(IMPR)=66.670 E(VDW )=1821.427 E(ELEC)=-23493.125 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=38.652 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18522.234 grad(E)=0.519 E(BOND)=591.517 E(ANGL)=217.866 | | E(DIHE)=2231.415 E(IMPR)=66.719 E(VDW )=1821.502 E(ELEC)=-23493.215 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=38.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18522.412 grad(E)=0.849 E(BOND)=591.549 E(ANGL)=217.907 | | E(DIHE)=2231.425 E(IMPR)=66.891 E(VDW )=1821.867 E(ELEC)=-23494.087 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=38.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18522.553 grad(E)=0.465 E(BOND)=591.503 E(ANGL)=217.870 | | E(DIHE)=2231.420 E(IMPR)=66.669 E(VDW )=1821.719 E(ELEC)=-23493.740 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=38.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18522.940 grad(E)=0.334 E(BOND)=591.543 E(ANGL)=217.919 | | E(DIHE)=2231.421 E(IMPR)=66.567 E(VDW )=1821.900 E(ELEC)=-23494.292 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=38.680 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-18523.074 grad(E)=0.479 E(BOND)=591.670 E(ANGL)=218.028 | | E(DIHE)=2231.423 E(IMPR)=66.566 E(VDW )=1822.091 E(ELEC)=-23494.856 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=38.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18523.326 grad(E)=0.810 E(BOND)=591.786 E(ANGL)=218.085 | | E(DIHE)=2231.415 E(IMPR)=66.791 E(VDW )=1822.418 E(ELEC)=-23495.744 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=38.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-18523.418 grad(E)=0.508 E(BOND)=591.718 E(ANGL)=218.046 | | E(DIHE)=2231.417 E(IMPR)=66.591 E(VDW )=1822.304 E(ELEC)=-23495.443 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=38.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18523.830 grad(E)=0.372 E(BOND)=591.756 E(ANGL)=218.006 | | E(DIHE)=2231.434 E(IMPR)=66.517 E(VDW )=1822.438 E(ELEC)=-23495.873 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=38.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18523.847 grad(E)=0.448 E(BOND)=591.790 E(ANGL)=218.012 | | E(DIHE)=2231.438 E(IMPR)=66.541 E(VDW )=1822.473 E(ELEC)=-23495.980 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=38.601 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18524.168 grad(E)=0.498 E(BOND)=592.055 E(ANGL)=218.052 | | E(DIHE)=2231.408 E(IMPR)=66.447 E(VDW )=1822.549 E(ELEC)=-23496.522 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=38.560 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18524.169 grad(E)=0.479 E(BOND)=592.043 E(ANGL)=218.049 | | E(DIHE)=2231.409 E(IMPR)=66.442 E(VDW )=1822.546 E(ELEC)=-23496.502 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=38.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18524.562 grad(E)=0.329 E(BOND)=592.476 E(ANGL)=218.056 | | E(DIHE)=2231.366 E(IMPR)=66.406 E(VDW )=1822.578 E(ELEC)=-23497.269 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=38.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18524.582 grad(E)=0.401 E(BOND)=592.625 E(ANGL)=218.075 | | E(DIHE)=2231.354 E(IMPR)=66.442 E(VDW )=1822.589 E(ELEC)=-23497.487 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=38.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18524.985 grad(E)=0.284 E(BOND)=593.005 E(ANGL)=218.039 | | E(DIHE)=2231.376 E(IMPR)=66.462 E(VDW )=1822.545 E(ELEC)=-23498.185 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=38.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-18525.057 grad(E)=0.389 E(BOND)=593.315 E(ANGL)=218.058 | | E(DIHE)=2231.391 E(IMPR)=66.539 E(VDW )=1822.522 E(ELEC)=-23498.630 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=38.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-18525.443 grad(E)=0.514 E(BOND)=593.270 E(ANGL)=218.011 | | E(DIHE)=2231.303 E(IMPR)=66.564 E(VDW )=1822.411 E(ELEC)=-23498.736 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=38.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18525.451 grad(E)=0.449 E(BOND)=593.260 E(ANGL)=218.007 | | E(DIHE)=2231.313 E(IMPR)=66.535 E(VDW )=1822.424 E(ELEC)=-23498.724 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=38.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18525.669 grad(E)=0.663 E(BOND)=592.960 E(ANGL)=217.953 | | E(DIHE)=2231.272 E(IMPR)=66.649 E(VDW )=1822.262 E(ELEC)=-23498.492 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=38.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18525.723 grad(E)=0.437 E(BOND)=593.032 E(ANGL)=217.956 | | E(DIHE)=2231.284 E(IMPR)=66.531 E(VDW )=1822.310 E(ELEC)=-23498.564 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=38.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18526.073 grad(E)=0.298 E(BOND)=592.739 E(ANGL)=217.901 | | E(DIHE)=2231.313 E(IMPR)=66.487 E(VDW )=1822.168 E(ELEC)=-23498.407 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=38.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-18526.122 grad(E)=0.393 E(BOND)=592.622 E(ANGL)=217.898 | | E(DIHE)=2231.330 E(IMPR)=66.528 E(VDW )=1822.093 E(ELEC)=-23498.321 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=38.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18526.534 grad(E)=0.302 E(BOND)=592.355 E(ANGL)=217.861 | | E(DIHE)=2231.398 E(IMPR)=66.511 E(VDW )=1821.908 E(ELEC)=-23498.352 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=38.477 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18526.569 grad(E)=0.390 E(BOND)=592.291 E(ANGL)=217.873 | | E(DIHE)=2231.426 E(IMPR)=66.556 E(VDW )=1821.840 E(ELEC)=-23498.362 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=38.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-18526.885 grad(E)=0.541 E(BOND)=591.991 E(ANGL)=217.816 | | E(DIHE)=2231.514 E(IMPR)=66.654 E(VDW )=1821.556 E(ELEC)=-23498.268 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=38.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18526.912 grad(E)=0.413 E(BOND)=592.032 E(ANGL)=217.813 | | E(DIHE)=2231.493 E(IMPR)=66.582 E(VDW )=1821.617 E(ELEC)=-23498.289 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18527.168 grad(E)=0.520 E(BOND)=591.812 E(ANGL)=217.705 | | E(DIHE)=2231.539 E(IMPR)=66.591 E(VDW )=1821.371 E(ELEC)=-23497.981 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=38.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-18527.185 grad(E)=0.405 E(BOND)=591.842 E(ANGL)=217.718 | | E(DIHE)=2231.530 E(IMPR)=66.545 E(VDW )=1821.420 E(ELEC)=-23498.044 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=38.458 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18527.499 grad(E)=0.355 E(BOND)=591.741 E(ANGL)=217.620 | | E(DIHE)=2231.505 E(IMPR)=66.584 E(VDW )=1821.193 E(ELEC)=-23497.896 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=38.439 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18527.510 grad(E)=0.426 E(BOND)=591.734 E(ANGL)=217.608 | | E(DIHE)=2231.500 E(IMPR)=66.625 E(VDW )=1821.141 E(ELEC)=-23497.861 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18527.741 grad(E)=0.564 E(BOND)=591.936 E(ANGL)=217.613 | | E(DIHE)=2231.543 E(IMPR)=66.685 E(VDW )=1820.855 E(ELEC)=-23498.108 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=38.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-18527.762 grad(E)=0.427 E(BOND)=591.877 E(ANGL)=217.604 | | E(DIHE)=2231.533 E(IMPR)=66.623 E(VDW )=1820.918 E(ELEC)=-23498.053 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=38.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18528.079 grad(E)=0.302 E(BOND)=592.249 E(ANGL)=217.672 | | E(DIHE)=2231.585 E(IMPR)=66.474 E(VDW )=1820.705 E(ELEC)=-23498.529 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=38.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18528.101 grad(E)=0.378 E(BOND)=592.401 E(ANGL)=217.711 | | E(DIHE)=2231.603 E(IMPR)=66.464 E(VDW )=1820.633 E(ELEC)=-23498.691 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 46 ========== set-i-atoms 33 ALA HA set-j-atoms 36 GLU HB2 R= 3.945 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.215 E(NOE)= 2.302 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.359 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.249 E(NOE)= 3.108 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 5.085 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.235 E(NOE)= 2.765 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.801 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.151 E(NOE)= 1.146 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.479 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 46 ========== set-i-atoms 33 ALA HA set-j-atoms 36 GLU HB2 R= 3.945 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.215 E(NOE)= 2.302 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.903 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.067 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.192 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.122 E(NOE)= 0.738 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.085 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.195 E(NOE)= 1.904 ========== spectrum 1 restraint 166 ========== set-i-atoms 72 LYS HA set-j-atoms 75 ARG HG1 R= 5.065 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.155 E(NOE)= 1.200 ========== spectrum 1 restraint 401 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.305 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 517 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.795 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 525 ========== set-i-atoms 77 PRO HA set-j-atoms 78 VAL HN R= 3.392 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 567 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.451 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.585 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.359 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.249 E(NOE)= 3.108 ========== spectrum 1 restraint 597 ========== set-i-atoms 96 VAL HN set-j-atoms 96 VAL HB R= 3.508 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.178 E(NOE)= 1.578 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.446 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.176 E(NOE)= 1.548 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 5.085 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.235 E(NOE)= 2.765 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.575 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 711 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB1 R= 4.364 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.164 E(NOE)= 1.348 ========== spectrum 1 restraint 924 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.395 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.165 E(NOE)= 1.364 ========== spectrum 1 restraint 1031 ========== set-i-atoms 59 ILE HG11 59 ILE HG12 set-j-atoms 64 VAL HA R= 3.427 NOE= 0.00 (- 0.00/+ 3.28) Delta= -0.147 E(NOE)= 1.085 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 23 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 23 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.260931E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.671 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.670672 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 C | 10 N ) 1.273 1.329 -0.056 0.797 250.000 ( 34 N | 34 CA ) 1.407 1.458 -0.051 0.647 250.000 ( 81 N | 81 CA ) 1.381 1.458 -0.077 1.469 250.000 ( 91 N | 91 CA ) 1.398 1.458 -0.060 0.911 250.000 ( 90 C | 91 N ) 1.264 1.329 -0.065 1.056 250.000 ( 93 N | 93 CA ) 1.408 1.458 -0.050 0.626 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190416E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ2 ) 115.041 109.469 5.571 0.473 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.678 120.002 -5.323 0.432 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.123 109.500 -5.377 0.440 50.000 ( 34 CB | 34 CG | 34 HG ) 101.930 109.249 -7.318 0.816 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.515 108.128 5.387 0.442 50.000 ( 42 N | 42 CA | 42 C ) 104.744 111.140 -6.395 3.115 250.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.942 120.002 -5.059 0.390 50.000 ( 46 CA | 46 CB | 46 HB1 ) 116.691 109.283 7.408 0.836 50.000 ( 46 CA | 46 CB | 46 HB2 ) 101.621 109.283 -7.662 0.894 50.000 ( 55 HA | 55 CA | 55 C ) 103.934 108.991 -5.058 0.390 50.000 ( 59 HG12| 59 CG1 | 59 CD1 ) 102.357 108.041 -5.684 0.492 50.000 ( 75 CB | 75 CG | 75 HG1 ) 101.522 108.724 -7.202 0.790 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.190 120.002 -5.811 0.514 50.000 ( 81 HN | 81 N | 81 CA ) 111.049 119.237 -8.188 1.021 50.000 ( 80 C | 81 N | 81 HN ) 125.608 119.249 6.359 0.616 50.000 ( 91 CA | 91 CB | 91 HB ) 103.074 108.278 -5.203 0.412 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.115 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11487 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.334 180.000 6.666 1.353 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -173.194 180.000 -6.806 1.411 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.668 180.000 6.332 1.221 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.501 180.000 7.499 1.713 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) -174.183 180.000 -5.817 1.031 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.697 180.000 5.303 0.857 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.590 180.000 6.410 1.252 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.319 180.000 -7.681 1.797 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 173.992 180.000 6.008 1.100 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 171.700 180.000 8.300 2.098 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -171.487 180.000 -8.513 2.208 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -168.350 180.000 -11.650 4.134 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -170.431 180.000 -9.569 2.789 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.700 180.000 -6.300 1.209 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.693 180.000 -5.307 0.858 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.938 180.000 7.062 1.519 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) -174.760 180.000 -5.240 0.836 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.041 180.000 -5.959 1.082 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) 172.952 180.000 7.048 1.513 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.505 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50533 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($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: 1586 atoms have been selected out of 4940 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4940 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 162070 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3417.865 grad(E)=3.053 E(BOND)=53.284 E(ANGL)=174.807 | | E(DIHE)=446.321 E(IMPR)=66.464 E(VDW )=-390.546 E(ELEC)=-3809.972 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1586 atoms have been selected out of 4940 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_15.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= 4940 current= 0 HEAP: maximum use= 2496184 current use= 822672 X-PLOR: total CPU time= 912.9300 s X-PLOR: entry time at 08:19:02 12-Jan-04 X-PLOR: exit time at 08:34:17 12-Jan-04